Basic Information
Formula
CsMg6B
MP-ID
mp-1016304
Elements
3
Sites
8
Density
2.0614
g/cm³
Volume
233.25
ų
Cell a
8.4936
Å
Cell b
8.4936
Å
Cell c
3.4880
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
112.04
°
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 |
|---|---|---|---|
| 11.24 | 7.8730 | 91.1 | (1,0,0) |
| 12.57 | 7.0431 | 37.1 | (1,-1,0) |
| 18.69 | 4.7472 | 38.8 | (1,1,0) |
| 21.11 | 4.2088 | 78.4 | (2,-1,0) |
| 22.59 | 3.9365 | 59.1 | (2,0,0) |
| 25.29 | 3.5216 | 33.5 | (2,-2,0) |
| 25.54 | 3.4880 | 8.2 | (0,0,1) |
| 27.98 | 3.1891 | 100.0 | (1,0,1) |
| 28.56 | 3.1257 | 9.3 | (1,-1,1) |
| 28.92 | 3.0878 | 36.1 | (2,1,0) |
| 31.63 | 2.8283 | 8.4 | (3,-1,0) |
| 31.84 | 2.8109 | 2.7 | (1,1,1) |
| 33.17 | 2.7009 | 31.9 | (3,-2,0) |
| 33.36 | 2.6856 | 33.3 | (2,-1,1) |
| 34.17 | 2.6243 | 40.1 | (3,0,0) |
| 34.35 | 2.6106 | 96.8 | (2,0,1) |
| 36.25 | 2.4782 | 33.3 | (2,-2,1) |
| 37.91 | 2.3736 | 13.6 | (2,2,0) |
| 38.34 | 2.3477 | 2.0 | (3,-3,0) |
| 38.96 | 2.3120 | 14.8 | (2,1,1) |
| 40.09 | 2.2493 | 1.6 | (3,1,0) |
| 41.09 | 2.1969 | 6.1 | (3,-1,1) |
| 42.32 | 2.1355 | 22.1 | (3,-2,1) |
| 42.98 | 2.1044 | 17.7 | (4,-2,0) |
Energy Properties
Formation Energy/atom
0.41920
eV/atom
Energy/atom
-6.76463
eV/atom
Energy above Hull
0.4522
eV/atom
Uncorrected Energy
-1.7193
eV/atom
Volume/atom
29.16
ų
c/a Ratio
0.4107
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016304
Reference Citation
The crystal structure and related material properties of CsMg6B were obtained from the Materials Project database (MP-ID: mp-1016304, 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_CsMg6B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49360525
_cell_length_b 8.49360525
_cell_length_c 3.48803600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.03839806
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg6B
_chemical_formula_sum 'Cs1 Mg6 B1'
_cell_volume 233.24549204
_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
Cs Cs0 1 0.82958600 0.17041400 0.50000000 1.0
Mg Mg1 1 0.29859900 0.16730000 0.50000000 1.0
Mg Mg2 1 0.83270000 0.70140100 0.50000000 1.0
Mg Mg3 1 0.25522800 0.45974100 0.00000000 1.0
Mg Mg4 1 0.54025900 0.74477200 0.00000000 1.0
Mg Mg5 1 0.58486100 0.41513900 0.00000000 1.0
Mg Mg6 1 0.18287400 0.81712600 0.00000000 1.0
B B7 1 0.47589600 0.52410400 0.50000000 1.0
