Ce21Fe8Bi7C12
高熵材料 HEAMP-ID: mp-647805 · Space group: Fm-3m (#225)
Basic Information
Formula
Ce21Fe8Bi7C12
MP-ID
mp-647805
Elements
4
Sites
48
Density
7.9236
g/cm³
Volume
1,047.05
ų
Cell a
11.3969
Å
Cell b
11.3982
Å
Cell c
11.3965
Å
α Angle
59.98
°
β Angle
60.02
°
γ Angle
60.02
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.50 | 9.3089 | 3.3 | (1,0,0) |
| 9.50 | 9.3065 | 3.3 | (0,1,0) |
| 9.50 | 9.3051 | 3.3 | (0,0,1) |
| 9.50 | 9.3051 | 3.3 | (1,1,1) |
| 19.07 | 4.6544 | 4.3 | (2,0,0) |
| 19.07 | 4.6533 | 4.4 | (0,2,0) |
| 19.08 | 4.6526 | 4.4 | (0,0,2) |
| 19.08 | 4.6526 | 4.4 | (2,2,2) |
| 22.05 | 4.0313 | 6.7 | (0,2,2) |
| 22.06 | 4.0291 | 6.7 | (2,2,0) |
| 22.06 | 4.0289 | 6.7 | (2,0,2) |
| 24.69 | 3.6059 | 1.7 | (1,-2,-1) |
| 24.69 | 3.6056 | 1.7 | (1,-1,-2) |
| 24.70 | 3.6051 | 1.7 | (1,3,2) |
| 24.70 | 3.6047 | 1.7 | (1,2,3) |
| 24.70 | 3.6046 | 1.7 | (2,-1,1) |
| 24.70 | 3.6044 | 1.7 | (2,1,-1) |
| 24.70 | 3.6040 | 1.7 | (3,2,1) |
| 24.70 | 3.6039 | 1.7 | (2,3,1) |
| 24.70 | 3.6039 | 1.7 | (3,1,2) |
| 24.71 | 3.6035 | 1.7 | (1,2,-1) |
| 24.71 | 3.6034 | 1.7 | (2,1,3) |
| 24.71 | 3.6033 | 1.7 | (1,-1,2) |
| 28.77 | 3.1030 | 100.0 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.46698
eV/atom
Energy/atom
-7.35110
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.3511
eV/atom
Volume/atom
21.81
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
6.5332
μB
Mag. Ordering
FiM
Mag. Sites
29
Magnetization/Volume
0.006240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.438
Element Family
Lanthanide
Solute Fraction
0.563
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2876
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7055
J/mol·K
Ω Parameter
0.3397
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.546%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5872
smaller = more stable mixing
VEC
4.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.865
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9288
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647805
Reference Citation
The crystal structure and related material properties of Ce21Fe8Bi7C12 were obtained from the Materials Project database (MP-ID: mp-647805, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ce21Fe8Bi7C12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39685331
_cell_length_b 11.39814896
_cell_length_c 11.39651789
_cell_angle_alpha 59.98474853
_cell_angle_beta 60.02115632
_cell_angle_gamma 60.02184122
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce21Fe8Bi7C12
_chemical_formula_sum 'Ce21 Fe8 Bi7 C12'
_cell_volume 1047.04994724
_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 0.00001426 0.34285150 0.65714232 1.0
Ce Ce1 1 0.34284570 0.00000272 -0.00000078 1.0
Ce Ce2 1 0.00000343 0.99998836 0.65718062 1.0
Ce Ce3 1 0.08373295 0.63875696 0.63878177 1.0
Ce Ce4 1 0.34278566 0.65719757 0.00000224 1.0
Ce Ce5 1 0.00000766 0.34279966 0.00002534 1.0
Ce Ce6 1 0.36132899 0.36116027 0.36110089 1.0
Ce Ce7 1 0.36136081 0.36123985 0.91624235 1.0
Ce Ce8 1 0.00001344 0.65713349 0.00001208 1.0
Ce Ce9 1 -0.00000152 0.65722200 0.34274542 1.0
Ce Ce10 1 0.65714054 0.34268373 0.00011282 1.0
Ce Ce11 1 0.65722305 0.00006702 0.34261669 1.0
Ce Ce12 1 0.65719589 0.00005735 0.00009911 1.0
Ce Ce13 1 -0.00001449 0.00003770 0.34280585 1.0
Ce Ce14 1 0.36137192 0.91629290 0.36119898 1.0
Ce Ce15 1 0.63869150 0.08369388 0.63880431 1.0
Ce Ce16 1 0.91634160 0.36122855 0.36120123 1.0
Ce Ce17 1 0.34284909 0.99996187 0.65717440 1.0
Ce Ce18 1 0.63864787 0.63883864 0.63883269 1.0
Ce Ce19 1 0.63857397 0.63867986 0.08402748 1.0
Ce Ce20 1 0.49997076 0.50013389 0.49978402 1.0
Fe Fe21 1 0.19373202 0.41880666 0.19374241 1.0
Fe Fe22 1 0.80620031 0.80626307 0.58127579 1.0
Fe Fe23 1 0.58116425 0.80626545 0.80628989 1.0
Fe Fe24 1 0.41886135 0.19368980 0.19375143 1.0
Fe Fe25 1 0.80624701 0.80627159 0.80625992 1.0
Fe Fe26 1 0.19375427 0.19373957 0.19378274 1.0
Fe Fe27 1 0.19375416 0.19370995 0.41874613 1.0
Fe Fe28 1 0.80621226 0.58124641 0.80629175 1.0
Bi Bi29 1 0.70791001 0.70806338 0.29201698 1.0
Bi Bi30 1 0.70791730 0.29200500 0.70806422 1.0
Bi Bi31 1 0.29205426 0.29200804 0.70798067 1.0
Bi Bi32 1 0.29206014 0.70796320 0.29195964 1.0
Bi Bi33 1 0.29205812 0.70797938 0.70799252 1.0
Bi Bi34 1 0.70792147 0.29202235 0.29199435 1.0
Bi Bi35 1 -0.00001803 0.99998033 0.00003721 1.0
C C36 1 0.60410746 0.60415277 0.89592164 1.0
C C37 1 0.89578276 0.60418422 0.89582106 1.0
C C38 1 0.39582012 0.10417004 0.39576253 1.0
C C39 1 0.10420637 0.39577181 0.10421024 1.0
C C40 1 0.10426835 0.10425295 0.39574214 1.0
C C41 1 0.60419950 0.89584947 0.60413945 1.0
C C42 1 0.89577201 0.60429645 0.60422603 1.0
C C43 1 0.60418327 0.89580939 0.89587192 1.0
C C44 1 0.89577540 0.89575014 0.60422112 1.0
C C45 1 0.39584750 0.39583918 0.10412962 1.0
C C46 1 0.10425706 0.39571433 0.39569638 1.0
C C47 1 0.39586820 0.10416734 0.10418240 1.0
