Nd5Fe5As5O4F
High-Entropy Materials HEAMP-ID: mp-698941 · Space group: P-1 (#2)
Basic Information
Formula
Nd5Fe5As5O4F
MP-ID
mp-698941
Elements
5
Sites
40
Density
6.4399
g/cm³
Volume
751.92
ų
Cell a
9.0762
Å
Cell b
9.0919
Å
Cell c
9.9778
Å
α Angle
111.34
°
β Angle
100.51
°
γ Angle
90.13
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240
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 |
|---|---|---|---|
| 9.71 | 9.1119 | 12.3 | (0,0,1) |
| 23.96 | 3.7134 | 5.8 | (2,-1,-1) |
| 23.99 | 3.7100 | 5.8 | (1,2,-2) |
| 23.99 | 3.7099 | 6.0 | (2,-1,1) |
| 24.00 | 3.7085 | 5.8 | (1,2,0) |
| 29.41 | 3.0373 | 20.1 | (0,0,3) |
| 29.43 | 3.0347 | 99.0 | (2,-1,-2) |
| 29.46 | 3.0323 | 98.5 | (1,2,-3) |
| 29.47 | 3.0309 | 99.3 | (2,-1,2) |
| 29.47 | 3.0307 | 100.0 | (1,2,1) |
| 31.09 | 2.8766 | 44.1 | (1,-3,1) |
| 31.18 | 2.8687 | 43.8 | (3,1,-1) |
| 32.64 | 2.7435 | 20.5 | (1,-3,0) |
| 32.65 | 2.7427 | 20.2 | (1,-3,2) |
| 32.72 | 2.7373 | 20.8 | (3,1,-2) |
| 32.74 | 2.7353 | 19.6 | (3,1,0) |
| 36.92 | 2.4344 | 14.1 | (2,-1,-3) |
| 36.95 | 2.4329 | 29.9 | (1,-3,-1) |
| 36.95 | 2.4329 | 13.8 | (1,2,-4) |
| 36.97 | 2.4317 | 30.3 | (1,-3,3) |
| 36.97 | 2.4316 | 13.2 | (1,2,2) |
| 36.97 | 2.4315 | 13.3 | (2,-1,3) |
| 37.01 | 2.4289 | 29.8 | (3,1,-3) |
| 37.05 | 2.4262 | 30.1 | (3,1,1) |
Energy Properties
Formation Energy/atom
-1.66620
eV/atom
Energy/atom
-7.22860
eV/atom
Energy above Hull
0.2616
eV/atom
Uncorrected Energy
-6.5041
eV/atom
Volume/atom
18.80
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
37.9987
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.050540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.5657
J/mol·K
Ω Parameter
8.9061
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.286%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8835
smaller = more stable mixing
VEC
4.550
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9391
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-698941
Reference Citation
The crystal structure and related material properties of Nd5Fe5As5O4F were obtained from the Materials Project database (MP-ID: mp-698941, 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_Nd5Fe5As5O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07623500
_cell_length_b 9.09192927
_cell_length_c 9.97782917
_cell_angle_alpha 111.34492806
_cell_angle_beta 100.50686254
_cell_angle_gamma 90.12962872
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Fe5As5O4F
_chemical_formula_sum 'Nd10 Fe10 As10 O8 F2'
_cell_volume 751.91757067
_cell_formula_units_Z 2
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
Nd Nd0 1 0.48740000 0.19804600 0.13882900 1.0
Nd Nd1 1 0.27757000 0.80163000 0.13077000 1.0
Nd Nd2 1 0.51260000 0.80195400 0.86117100 1.0
Nd Nd3 1 0.06860500 0.41191700 0.13715400 1.0
Nd Nd4 1 0.32960700 0.40339600 0.86019900 1.0
Nd Nd5 1 0.88503600 0.01525400 0.13781800 1.0
Nd Nd6 1 0.11496400 0.98474600 0.86218200 1.0
Nd Nd7 1 0.67039300 0.59660400 0.13980100 1.0
Nd Nd8 1 0.93139500 0.58808300 0.86284600 1.0
Nd Nd9 1 0.72243000 0.19837000 0.86923000 1.0
Fe Fe10 1 0.44811200 0.14996000 0.49786700 1.0
Fe Fe11 1 0.55188800 0.85004000 0.50213300 1.0
Fe Fe12 1 0.24848400 0.74757300 0.49765100 1.0
Fe Fe13 1 0.35173700 0.44921500 0.50129500 1.0
Fe Fe14 1 0.05436300 0.34973800 0.50098400 1.0
Fe Fe15 1 0.14893900 0.05148200 0.49655300 1.0
Fe Fe16 1 0.85106100 0.94851800 0.50344700 1.0
Fe Fe17 1 0.94563700 0.65026200 0.49901600 1.0
Fe Fe18 1 0.64826300 0.55078500 0.49870500 1.0
Fe Fe19 1 0.75151600 0.25242700 0.50234900 1.0
As As20 1 0.58876900 0.42510800 0.68375000 1.0
As As21 1 0.38301900 0.02269700 0.68029900 1.0
As As22 1 0.41123100 0.57489200 0.31625000 1.0
As As23 1 0.18492900 0.62439500 0.68228000 1.0
As As24 1 0.21390300 0.17937900 0.31324200 1.0
As As25 1 0.98820900 0.22243300 0.68312900 1.0
As As26 1 0.01179100 0.77756700 0.31687100 1.0
As As27 1 0.78609700 0.82062100 0.68675800 1.0
As As28 1 0.81507100 0.37560500 0.31772000 1.0
As As29 1 0.61698100 0.97730300 0.31970100 1.0
O O30 1 0.54454500 0.34680600 0.00207600 1.0
O O31 1 0.34650200 0.95442200 0.99929100 1.0
O O32 1 0.45545500 0.65319400 0.99792400 1.0
O O33 1 0.15403500 0.54400000 0.99823400 1.0
O O34 1 0.95442300 0.15399600 0.99972900 1.0
O O35 1 0.04557700 0.84600400 0.00027100 1.0
O O36 1 0.84596500 0.45600000 0.00176600 1.0
O O37 1 0.65349800 0.04557800 0.00070900 1.0
F F38 1 0.25005800 0.24872700 0.99816000 1.0
F F39 1 0.74994200 0.75127300 0.00184000 1.0
