Basic Information
Formula
Mg14CrSb
MP-ID
mp-1026489
Elements
3
Sites
16
Density
2.3770
g/cm³
Volume
359.09
ų
Cell a
6.3280
Å
Cell b
6.3280
Å
Cell c
10.3547
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 8.54 | 10.3547 | 8.1 | (0,0,0,1) |
| 16.17 | 5.4802 | 18.8 | (1,0,-1,0) |
| 16.17 | 5.4802 | 9.4 | (0,1,-1,0) |
| 17.13 | 5.1774 | 8.2 | (0,0,0,2) |
| 18.32 | 4.8437 | 11.4 | (1,0,-1,1) |
| 23.64 | 3.7635 | 22.4 | (1,0,-1,2) |
| 25.81 | 3.4516 | 1.4 | (0,0,0,3) |
| 28.20 | 3.1640 | 7.3 | (2,-1,-1,0) |
| 29.52 | 3.0259 | 3.9 | (2,-1,-1,1) |
| 30.61 | 2.9206 | 3.7 | (1,0,-1,3) |
| 32.68 | 2.7401 | 18.1 | (2,0,-2,0) |
| 32.68 | 2.7401 | 9.0 | (0,2,-2,0) |
| 33.18 | 2.6998 | 9.5 | (2,-1,-1,2) |
| 33.84 | 2.6489 | 2.9 | (2,0,-2,1) |
| 34.65 | 2.5887 | 26.4 | (0,0,0,4) |
| 37.12 | 2.4218 | 100.0 | (2,0,-2,2) |
| 38.46 | 2.3407 | 6.4 | (1,0,-1,4) |
| 38.60 | 2.3323 | 1.6 | (2,-1,-1,3) |
| 42.11 | 2.1461 | 1.2 | (2,0,-2,3) |
| 43.70 | 2.0713 | 1.4 | (3,-1,-2,0) |
| 43.70 | 2.0713 | 2.8 | (2,1,-3,0) |
| 44.61 | 2.0311 | 2.5 | (3,-1,-2,1) |
| 45.26 | 2.0035 | 3.9 | (2,-1,-1,4) |
| 47.26 | 1.9231 | 4.7 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.05590
eV/atom
Energy/atom
-2.23213
eV/atom
Energy above Hull
0.1228
eV/atom
Uncorrected Energy
-2.2201
eV/atom
Volume/atom
22.44
ų
c/a Ratio
1.6363
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2779
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011910
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.4775
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.305%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1930
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.072
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026489
Reference Citation
The crystal structure and related material properties of Mg14CrSb were obtained from the Materials Project database (MP-ID: mp-1026489, 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_Mg14CrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32801318
_cell_length_b 6.32801268
_cell_length_c 10.35471184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CrSb
_chemical_formula_sum 'Mg14 Cr1 Sb1'
_cell_volume 359.09003501
_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
Mg Mg0 1 0.16713206 0.83356553 0.12500000 1.0
Mg Mg1 1 0.16462290 0.83231095 0.62500000 1.0
Mg Mg2 1 0.66643447 0.33286794 0.12500000 1.0
Mg Mg3 1 0.66768905 0.33537710 0.62500000 1.0
Mg Mg4 1 0.66643447 0.83356553 0.12500000 1.0
Mg Mg5 1 0.66768905 0.83231095 0.62500000 1.0
Mg Mg6 1 0.33223687 0.16776313 0.36890617 1.0
Mg Mg7 1 0.33223687 0.16776313 0.88109383 1.0
Mg Mg8 1 0.33223687 0.66447475 0.36890617 1.0
Mg Mg9 1 0.33223687 0.66447475 0.88109383 1.0
Mg Mg10 1 0.83552525 0.16776313 0.36890617 1.0
Mg Mg11 1 0.83552525 0.16776313 0.88109383 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37427231 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87572769 1.0
Cr Cr14 1 0.16666700 0.33333300 0.12500000 1.0
Sb Sb15 1 0.16666700 0.33333300 0.62500000 1.0
