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Ce2Fe17N3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5662 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Fe17N3
MP-ID
mp-5662
Elements
3
Sites
22
Density
7.7327
g/cm³
Volume
273.07
ų
Cell a
6.5292
Å
Cell b
6.5292
Å
Cell c
6.5292
Å
α Angle
83.31
°
β Angle
83.31
°
γ Angle
83.31
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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)
2θd (Å)Ihkl
18.41 4.8186 1.9 (1,1,0)
20.46 4.3397 1.8 (1,0,-1)
21.23 4.1856 4.5 (1,1,1)
24.73 3.6005 4.3 (1,1,-1)
27.66 3.2247 1.9 (2,0,0)
29.65 3.0127 46.7 (2,1,0)
30.87 2.8967 13.4 (2,1,1)
32.31 2.7710 17.0 (2,0,-1)
34.66 2.5884 9.1 (2,1,-1)
35.84 2.5056 46.5 (2,-1,-1)
37.32 2.4093 25.1 (2,0,2)
37.32 2.4093 12.5 (2,2,0)
41.62 2.1699 100.0 (2,0,-2)
42.03 2.1498 61.1 (0,0,3)
42.03 2.1498 62.6 (3,0,0)
42.94 2.1065 25.4 (3,1,0)
43.23 2.0928 46.0 (2,2,2)
43.33 2.0881 19.2 (3,1,1)
47.18 1.9264 25.4 (3,1,-1)
48.28 1.8851 5.1 (3,2,1)
48.37 1.8816 10.3 (3,2,0)
49.02 1.8585 7.0 (3,-1,-1)
50.71 1.8003 7.5 (2,2,-2)
52.44 1.7448 5.4 (3,2,2)
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Energy Properties

Formation Energy/atom
-0.27104
eV/atom
Energy/atom
-8.49282
eV/atom
Energy above Hull
0.0624
eV/atom
Uncorrected Energy
-8.4436
eV/atom
Volume/atom
12.41
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
37.5736
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.137600
μB/ų

Elastic Properties

KVRH
151.877
GPa
GVRH
78.895
GPa
Young's Modulus E
201.751
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.925
Vickers Hardness Est.
8.968
GPa
Ductility
Brittle
Anisotropy
0.105
Lame λ
99.280
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.773
Element Family
3d-TM
Solute Fraction
0.227
Interstitial Fraction
0.136

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.7277
J/mol·K
Ω Parameter
0.4355
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4852
smaller = more stable mixing
VEC
7.136
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.797
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6271
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.839
Family
Fe-rich Alloy
Matrix Element
Fe · 0.773

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1050
Homogeneous Poisson ν
0.2790
Debye Temperature
457.4
K
Sound Velocity
3,558.3
m/s
Homogeneity
0.2790

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5662
Reference Citation

The crystal structure and related material properties of Ce2Fe17N3 were obtained from the Materials Project database (MP-ID: mp-5662, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ce2Fe17N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52917311
_cell_length_b   6.52917311
_cell_length_c   6.52917330
_cell_angle_alpha   83.31387206
_cell_angle_beta   83.31387206
_cell_angle_gamma   83.31387483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe17N3
_chemical_formula_sum   'Ce2 Fe17 N3'
_cell_volume   273.06898119
_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
  Ce  Ce0  1  0.65697500  0.65697500  0.65697500  1.0
  Ce  Ce1  1  0.34302500  0.34302500  0.34302500  1.0
  Fe  Fe2  1  0.90506400  0.90506400  0.90506400  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.71863200  0.28136800  0.00000000  1.0
  Fe  Fe7  1  0.28136800  0.00000000  0.71863200  1.0
  Fe  Fe8  1  0.00000000  0.71863200  0.28136800  1.0
  Fe  Fe9  1  0.28136800  0.71863200  0.00000000  1.0
  Fe  Fe10  1  0.71863200  0.00000000  0.28136800  1.0
  Fe  Fe11  1  0.00000000  0.28136800  0.71863200  1.0
  Fe  Fe12  1  0.14262700  0.65786300  0.65786300  1.0
  Fe  Fe13  1  0.65786300  0.65786300  0.14262700  1.0
  Fe  Fe14  1  0.65786300  0.14262700  0.65786300  1.0
  Fe  Fe15  1  0.34213700  0.85737300  0.34213700  1.0
  Fe  Fe16  1  0.85737300  0.34213700  0.34213700  1.0
  Fe  Fe17  1  0.34213700  0.34213700  0.85737300  1.0
  Fe  Fe18  1  0.09493600  0.09493600  0.09493600  1.0
  N  N19  1  0.00000000  0.50000000  0.50000000  1.0
  N  N20  1  0.50000000  0.00000000  0.50000000  1.0
  N  N21  1  0.50000000  0.50000000  0.00000000  1.0
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