Basic Information
Formula
CeMg6Fe
MP-ID
mp-1022318
Elements
3
Sites
8
Density
3.1872
g/cm³
Volume
178.07
ų
Cell a
6.8207
Å
Cell b
6.8207
Å
Cell c
5.0232
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
130.36
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 14.31 | 6.1907 | 81.2 | (1,-1,0) |
| 17.06 | 5.1974 | 26.5 | (1,0,0) |
| 17.66 | 5.0232 | 48.3 | (0,0,1) |
| 22.80 | 3.9007 | 46.8 | (1,-1,1) |
| 24.65 | 3.6120 | 31.7 | (1,0,1) |
| 26.62 | 3.3482 | 9.5 | (2,-1,0) |
| 28.84 | 3.0953 | 18.3 | (2,-2,0) |
| 31.24 | 2.8632 | 12.0 | (1,1,0) |
| 32.13 | 2.7860 | 27.5 | (2,-1,1) |
| 34.02 | 2.6352 | 91.4 | (2,-2,1) |
| 34.51 | 2.5987 | 50.5 | (2,0,0) |
| 35.75 | 2.5116 | 48.3 | (0,0,2) |
| 36.11 | 2.4875 | 16.2 | (1,1,1) |
| 38.69 | 2.3274 | 14.1 | (1,-1,2) |
| 39.02 | 2.3081 | 100.0 | (2,0,1) |
| 39.65 | 2.2729 | 11.7 | (3,-2,0) |
| 39.86 | 2.2614 | 6.6 | (1,0,2) |
| 43.03 | 2.1019 | 9.1 | (3,-1,0) |
| 43.71 | 2.0708 | 8.5 | (3,-2,1) |
| 43.87 | 2.0636 | 2.0 | (3,-3,0) |
| 45.13 | 2.0092 | 4.8 | (2,-1,2) |
| 46.57 | 1.9503 | 9.6 | (2,-2,2) |
| 46.86 | 1.9390 | 12.7 | (3,-1,1) |
| 47.64 | 1.9088 | 7.7 | (3,-3,1) |
Energy Properties
Formation Energy/atom
0.19910
eV/atom
Energy/atom
-2.82462
eV/atom
Energy above Hull
0.2154
eV/atom
Uncorrected Energy
-2.8246
eV/atom
Volume/atom
22.26
ų
c/a Ratio
0.7365
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1374
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.006390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
1.3200
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1913
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.875
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022318
Reference Citation
The crystal structure and related material properties of CeMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022318, 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_CeMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82072631
_cell_length_b 6.82072631
_cell_length_c 5.02321700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.35861159
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg6Fe
_chemical_formula_sum 'Ce1 Mg6 Fe1'
_cell_volume 178.07450320
_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 0.31428900 0.68571100 0.50000000 1.0
Mg Mg1 1 0.31537100 0.18426600 0.50000000 1.0
Mg Mg2 1 0.81573400 0.68462900 0.50000000 1.0
Mg Mg3 1 0.16782200 0.32165100 0.00000000 1.0
Mg Mg4 1 0.67834900 0.83217800 0.00000000 1.0
Mg Mg5 1 0.70931200 0.29068800 0.00000000 1.0
Mg Mg6 1 0.15471400 0.84528600 0.00000000 1.0
Fe Fe7 1 0.84441500 0.15558500 0.50000000 1.0
