Basic Information
Formula
Mg14CrB
MP-ID
mp-1026505
Elements
3
Sites
16
Density
2.0066
g/cm³
Volume
333.57
ų
Cell a
6.1946
Å
Cell b
6.1946
Å
Cell c
10.0375
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 |
|---|---|---|---|
| 8.81 | 10.0375 | 9.6 | (0,0,0,1) |
| 16.52 | 5.3647 | 1.9 | (1,0,-1,0) |
| 18.76 | 4.7313 | 13.2 | (1,0,-1,1) |
| 26.64 | 3.3458 | 1.8 | (0,0,0,3) |
| 30.20 | 2.9596 | 5.0 | (2,-1,-1,1) |
| 31.51 | 2.8390 | 5.0 | (1,0,-1,3) |
| 33.41 | 2.6824 | 36.4 | (2,0,-2,0) |
| 34.61 | 2.5914 | 3.5 | (2,0,-2,1) |
| 35.78 | 2.5094 | 39.7 | (0,0,0,4) |
| 38.04 | 2.3657 | 100.0 | (2,0,-2,2) |
| 38.04 | 2.3657 | 50.0 | (0,2,-2,2) |
| 39.65 | 2.2729 | 1.4 | (2,-1,-1,3) |
| 43.23 | 2.0928 | 1.3 | (2,0,-2,3) |
| 45.65 | 1.9875 | 2.7 | (3,-1,-2,1) |
| 49.76 | 1.8325 | 14.7 | (2,0,-2,4) |
| 49.76 | 1.8325 | 7.4 | (0,2,-2,4) |
| 52.79 | 1.7341 | 1.9 | (3,-1,-2,3) |
| 57.33 | 1.6072 | 1.2 | (2,0,-2,5) |
| 59.71 | 1.5487 | 24.6 | (4,-2,-2,0) |
| 65.79 | 1.4195 | 26.7 | (2,0,-2,6) |
| 70.17 | 1.3412 | 2.4 | (4,0,-4,0) |
| 70.17 | 1.3412 | 1.2 | (0,4,-4,0) |
| 71.60 | 1.3179 | 9.1 | (4,-2,-2,4) |
| 71.60 | 1.3179 | 18.1 | (2,2,-4,4) |
Energy Properties
Formation Energy/atom
0.26952
eV/atom
Energy/atom
-2.17792
eV/atom
Energy above Hull
0.3357
eV/atom
Uncorrected Energy
-2.1779
eV/atom
Volume/atom
20.85
ų
c/a Ratio
1.6204
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.6438
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013920
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.063
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.663
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026505
Reference Citation
The crystal structure and related material properties of Mg14CrB were obtained from the Materials Project database (MP-ID: mp-1026505, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg14CrB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19462885
_cell_length_b 6.19462837
_cell_length_c 10.03748840
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CrB
_chemical_formula_sum 'Mg14 Cr1 B1'
_cell_volume 333.56941639
_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 0.16924415 0.83462158 0.12500000 1.0
Mg Mg1 1 0.16389954 0.83194927 0.62500000 1.0
Mg Mg2 1 0.66537842 0.33075585 0.12500000 1.0
Mg Mg3 1 0.66805073 0.33610046 0.62500000 1.0
Mg Mg4 1 0.66537842 0.83462158 0.12500000 1.0
Mg Mg5 1 0.66805073 0.83194927 0.62500000 1.0
Mg Mg6 1 0.32712918 0.17287082 0.38078217 1.0
Mg Mg7 1 0.32712918 0.17287082 0.86921783 1.0
Mg Mg8 1 0.32712918 0.65425937 0.38078217 1.0
Mg Mg9 1 0.32712918 0.65425937 0.86921783 1.0
Mg Mg10 1 0.84574063 0.17287082 0.38078217 1.0
Mg Mg11 1 0.84574063 0.17287082 0.86921783 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37247965 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87752035 1.0
Cr Cr14 1 0.16666700 0.33333300 0.12500000 1.0
B B15 1 0.16666700 0.33333300 0.62500000 1.0
