Fe21Ni9O40
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-698680 · Space group: I-4 (#82)
Basic Information
Formula
Fe21Ni9O40
MP-ID
mp-698680
Elements
3
Sites
70
Density
4.9804
g/cm³
Volume
780.52
ų
Cell a
10.4571
Å
Cell b
10.4571
Å
Cell c
10.4571
Å
α Angle
99.70
°
β Angle
99.70
°
γ Angle
131.54
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.98 | 4.9347 | 11.4 | (1,0,1) |
| 29.53 | 3.0251 | 32.2 | (2,0,1) |
| 29.62 | 3.0155 | 15.9 | (1,-1,3) |
| 34.70 | 2.5850 | 50.0 | (2,1,0) |
| 34.87 | 2.5731 | 100.0 | (1,0,3) |
| 36.41 | 2.4673 | 12.1 | (2,0,2) |
| 42.11 | 2.1459 | 8.9 | (2,2,-2) |
| 42.39 | 2.1323 | 17.5 | (2,-2,4) |
| 52.33 | 1.7484 | 5.7 | (3,1,1) |
| 52.51 | 1.7428 | 11.1 | (1,1,4) |
| 55.67 | 1.6511 | 15.6 | (3,2,-1) |
| 55.90 | 1.6449 | 8.7 | (3,0,3) |
| 56.01 | 1.6418 | 30.2 | (2,-1,5) |
| 61.29 | 1.5125 | 44.7 | (4,0,2) |
| 61.50 | 1.5077 | 22.1 | (2,-2,6) |
| 69.28 | 1.3563 | 2.1 | (4,2,-1) |
| 69.68 | 1.3494 | 2.1 | (4,-2,5) |
| 69.73 | 1.3486 | 2.1 | (1,-1,7) |
| 72.39 | 1.3055 | 5.2 | (4,1,2) |
| 72.59 | 1.3024 | 10.1 | (2,1,5) |
| 73.23 | 1.2925 | 2.3 | (4,2,0) |
| 73.63 | 1.2866 | 4.5 | (2,0,6) |
| 77.35 | 1.2337 | 3.7 | (4,0,4) |
| 84.70 | 1.1444 | 2.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
-1.48695
eV/atom
Energy/atom
-7.59853
eV/atom
Energy above Hull
0.1093
eV/atom
Uncorrected Energy
-6.2025
eV/atom
Volume/atom
11.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
122.0000
μB
Mag. Ordering
FM
Mag. Sites
70
Magnetization/Volume
0.156310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9447
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8543
J/mol·K
Ω Parameter
20.2812
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.772%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7852
smaller = more stable mixing
VEC
5.971
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.309
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8599
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.437
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-698680
Reference Citation
The crystal structure and related material properties of Fe21Ni9O40 were obtained from the Materials Project database (MP-ID: mp-698680, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Fe21Ni9O40
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45708550
_cell_length_b 10.45708550
_cell_length_c 10.45708550
_cell_angle_alpha 99.69741386
_cell_angle_beta 99.69741386
_cell_angle_gamma 131.53750974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe21Ni9O40
_chemical_formula_sum 'Fe21 Ni9 O40'
_cell_volume 780.51621111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.57261700 0.52128500 0.34772700 1.0
Fe Fe1 1 0.37493000 0.12464700 0.75095000 1.0
Fe Fe2 1 0.97332500 0.82287300 0.55022600 1.0
Fe Fe3 1 0.97470400 0.82595500 0.04848600 1.0
Fe Fe4 1 0.17712700 0.72735300 0.15045200 1.0
Fe Fe5 1 0.77510900 0.42738300 0.94866800 1.0
Fe Fe6 1 0.87535300 0.62630300 0.25028300 1.0
Fe Fe7 1 0.77264200 0.42244300 0.44842300 1.0
Fe Fe8 1 0.57755700 0.02598100 0.35019900 1.0
Fe Fe9 1 0.97401900 0.32421900 0.55157700 1.0
Fe Fe10 1 0.67578100 0.22735800 0.64980100 1.0
Fe Fe11 1 0.57690100 0.02667500 0.84954800 1.0
Fe Fe12 1 0.37602000 0.62507000 0.74971700 1.0
Fe Fe13 1 0.77746900 0.92621900 0.95151400 1.0
Fe Fe14 1 0.47871500 0.82644100 0.05133200 1.0
Fe Fe15 1 0.37369700 0.62398000 0.24905000 1.0
Fe Fe16 1 0.17404500 0.22253100 0.14875000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe18 1 0.27264700 0.42309900 0.44977400 1.0
Fe Fe19 1 0.17355900 0.22489100 0.65227300 1.0
Fe Fe20 1 0.07378100 0.02529600 0.85125000 1.0
Ni Ni21 1 0.29897100 0.09967900 0.40079100 1.0
Ni Ni22 1 0.10182000 0.70102900 0.80070800 1.0
Ni Ni23 1 0.90032100 0.30111200 0.19929200 1.0
Ni Ni24 1 0.65239600 0.55050600 0.70228900 1.0
Ni Ni25 1 0.69888800 0.89818000 0.59920900 1.0
Ni Ni26 1 0.44949400 0.15178300 0.10189000 1.0
Ni Ni27 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni28 1 0.04989300 0.34760400 0.89811000 1.0
Ni Ni29 1 0.84821700 0.95010700 0.29771100 1.0
O O30 1 0.21594200 0.06660500 0.56184500 1.0
O O31 1 0.31337400 0.25868200 0.83783900 1.0
O O32 1 0.12700100 0.88798900 0.74564900 1.0
O O33 1 0.20614900 0.07051400 0.04400700 1.0
O O34 1 0.01475700 0.67218400 0.96081600 1.0
O O35 1 0.11201100 0.85766000 0.23901200 1.0
O O36 1 0.74131800 0.57915700 0.05469200 1.0
O O37 1 0.93339500 0.49524000 0.14933700 1.0
O O38 1 0.81812000 0.75522500 0.34974100 1.0
O O39 1 0.63758500 0.39117000 0.25857200 1.0
O O40 1 0.00018700 0.66473900 0.44396600 1.0
O O41 1 0.72887200 0.57436900 0.53714100 1.0
O O42 1 0.81926900 0.27187600 0.36084400 1.0
O O43 1 0.91103200 0.45842500 0.63915600 1.0
O O44 1 0.54157500 0.18073100 0.45260700 1.0
O O45 1 0.72812400 0.08896800 0.54739300 1.0
O O46 1 0.62098700 0.36241500 0.75358500 1.0
O O47 1 0.44377900 0.99981300 0.66455200 1.0
O O48 1 0.80826800 0.27112800 0.84549700 1.0
O O49 1 0.53162100 0.18188000 0.93710500 1.0
O O50 1 0.61864800 0.87299900 0.76098800 1.0
O O51 1 0.71136800 0.05394100 0.03918400 1.0
O O52 1 0.34590300 0.78405800 0.85066300 1.0
O O53 1 0.52446500 0.68662600 0.94530800 1.0
O O54 1 0.42563100 0.96277200 0.15450300 1.0
O O55 1 0.24477500 0.59451600 0.06289500 1.0
O O56 1 0.60883000 0.86740200 0.24641500 1.0
O O57 1 0.33526100 0.77922800 0.33544800 1.0
O O58 1 0.42084300 0.47553500 0.16216100 1.0
O O59 1 0.50476000 0.65409700 0.43815500 1.0
O O60 1 0.14234000 0.38135200 0.25435100 1.0
O O61 1 0.32781600 0.28863200 0.34257300 1.0
O O62 1 0.22077200 0.55622100 0.55603400 1.0
O O63 1 0.03722800 0.19173200 0.46285900 1.0
O O64 1 0.40548400 0.46837900 0.65025900 1.0
O O65 1 0.13259800 0.37901300 0.74142800 1.0
O O66 1 0.94605900 0.98524300 0.65742700 1.0
O O67 1 0.02650700 0.16214200 0.95599300 1.0
O O68 1 0.83785800 0.79385100 0.86436500 1.0
O O69 1 0.92948600 0.97349300 0.13563500 1.0
