Basic Information
Formula
Mg14CrB
MP-ID
mp-1026516
Elements
3
Sites
16
Density
1.9977
g/cm³
Volume
335.05
ų
Cell a
6.2018
Å
Cell b
6.2502
Å
Cell c
10.0070
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.26
°
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 |
|---|---|---|---|
| 8.84 | 10.0070 | 5.9 | (0,0,1) |
| 16.42 | 5.3987 | 5.1 | (1,-1,0) |
| 18.68 | 4.7513 | 8.4 | (1,-1,1) |
| 24.25 | 3.6698 | 6.2 | (1,-1,2) |
| 30.17 | 2.9618 | 3.5 | (2,-1,1) |
| 31.53 | 2.8377 | 3.9 | (1,-1,3) |
| 33.19 | 2.6993 | 12.0 | (2,-2,0) |
| 33.19 | 2.6993 | 12.0 | (0,2,0) |
| 33.46 | 2.6784 | 12.6 | (2,0,0) |
| 34.01 | 2.6357 | 1.1 | (2,-1,2) |
| 34.01 | 2.6357 | 1.1 | (1,1,2) |
| 35.90 | 2.5018 | 36.5 | (0,0,4) |
| 37.87 | 2.3757 | 100.0 | (2,-2,2) |
| 38.11 | 2.3614 | 47.6 | (2,0,2) |
| 39.71 | 2.2699 | 1.3 | (1,-1,4) |
| 43.11 | 2.0983 | 1.7 | (2,-2,3) |
| 49.69 | 1.8349 | 13.5 | (2,-2,4) |
| 49.88 | 1.8283 | 7.1 | (2,0,4) |
| 54.58 | 1.6816 | 1.0 | (2,-1,5) |
| 57.31 | 1.6077 | 1.4 | (2,-2,5) |
| 59.13 | 1.5625 | 8.5 | (2,-4,0) |
| 59.64 | 1.5504 | 8.1 | (4,-2,0) |
| 59.64 | 1.5504 | 8.1 | (2,2,0) |
| 65.82 | 1.4189 | 15.3 | (2,-2,6) |
Energy Properties
Formation Energy/atom
0.26727
eV/atom
Energy/atom
-2.18017
eV/atom
Energy above Hull
0.3335
eV/atom
Uncorrected Energy
-2.1802
eV/atom
Volume/atom
20.94
ų
c/a Ratio
1.6136
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5912
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013700
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-1026516
Reference Citation
The crystal structure and related material properties of Mg14CrB were obtained from the Materials Project database (MP-ID: mp-1026516, 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_Mg14CrB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20175945
_cell_length_b 6.25016669
_cell_length_c 10.00703497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25854339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CrB
_chemical_formula_sum 'Mg14 Cr1 B1'
_cell_volume 335.04659786
_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 0.17192161 0.33596031 0.62500000 1.0
Mg Mg1 1 0.16869709 0.83434804 0.62500000 1.0
Mg Mg2 1 0.67535095 0.33334814 0.12500000 1.0
Mg Mg3 1 0.66459537 0.33489216 0.62500000 1.0
Mg Mg4 1 0.67535095 0.84200182 0.12500000 1.0
Mg Mg5 1 0.66459537 0.82970220 0.62500000 1.0
Mg Mg6 1 0.32315705 0.15481735 0.35455863 1.0
Mg Mg7 1 0.32315705 0.15481735 0.89544137 1.0
Mg Mg8 1 0.32315705 0.66834070 0.35455863 1.0
Mg Mg9 1 0.32315705 0.66834070 0.89544137 1.0
Mg Mg10 1 0.83660298 0.16830199 0.37404867 1.0
Mg Mg11 1 0.83660298 0.16830199 0.87595133 1.0
Mg Mg12 1 0.84372278 0.67186189 0.36149532 1.0
Mg Mg13 1 0.84372278 0.67186189 0.88850468 1.0
Cr Cr14 1 0.16027769 0.33013835 0.12500000 1.0
B B15 1 0.16593124 0.83296512 0.12500000 1.0
