CsMg7
传统材料 TRAMP-ID: mp-1016264 · Space group: P-6m2 (#187)
Basic Information
Formula
CsMg7
MP-ID
mp-1016264
Elements
2
Sites
8
Density
2.1679
g/cm³
Volume
232.12
ų
Cell a
7.0154
Å
Cell b
7.0154
Å
Cell c
5.4459
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 |
|---|---|---|---|
| 14.58 | 6.0756 | 45.5 | (1,0,-1,0) |
| 16.28 | 5.4459 | 14.5 | (0,0,0,1) |
| 21.92 | 4.0552 | 52.7 | (1,0,-1,1) |
| 25.39 | 3.5077 | 16.3 | (2,-1,-1,0) |
| 29.40 | 3.0378 | 31.7 | (2,0,-2,0) |
| 30.31 | 2.9489 | 18.6 | (2,-1,-1,1) |
| 32.89 | 2.7229 | 23.5 | (0,0,0,2) |
| 33.79 | 2.6529 | 100.0 | (2,0,-2,1) |
| 36.15 | 2.4848 | 10.1 | (1,0,-1,2) |
| 39.23 | 2.2963 | 13.5 | (3,-1,-2,0) |
| 42.01 | 2.1509 | 8.3 | (2,-1,-1,2) |
| 42.73 | 2.1159 | 10.4 | (3,-1,-2,1) |
| 44.69 | 2.0276 | 19.6 | (2,0,-2,2) |
| 44.75 | 2.0252 | 3.3 | (3,0,-3,0) |
| 47.92 | 1.8982 | 6.4 | (3,0,-3,1) |
| 52.10 | 1.7554 | 11.8 | (3,-1,-2,2) |
| 52.15 | 1.7539 | 5.7 | (2,2,-4,0) |
| 52.15 | 1.7539 | 11.4 | (4,-2,-2,0) |
| 52.62 | 1.7393 | 4.9 | (1,0,-1,3) |
| 54.45 | 1.6851 | 2.8 | (4,-1,-3,0) |
| 55.01 | 1.6694 | 1.4 | (2,2,-4,1) |
| 55.01 | 1.6694 | 2.9 | (4,-2,-2,1) |
| 56.64 | 1.6250 | 2.2 | (3,0,-3,2) |
| 56.64 | 1.6250 | 1.1 | (3,-3,0,2) |
Energy Properties
Formation Energy/atom
0.29546
eV/atom
Energy/atom
-6.49124
eV/atom
Energy above Hull
0.2955
eV/atom
Uncorrected Energy
-1.2167
eV/atom
Volume/atom
29.01
ų
c/a Ratio
0.7763
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.586
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016264
Reference Citation
The crystal structure and related material properties of CsMg7 were obtained from the Materials Project database (MP-ID: mp-1016264, 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_CsMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01543978
_cell_length_b 7.01543978
_cell_length_c 5.44585300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999789
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg7
_chemical_formula_sum 'Cs1 Mg7'
_cell_volume 232.11668352
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00730700 0.50365300 0.00000000 1.0
Mg Mg2 1 0.49634700 0.50365300 0.00000000 1.0
Mg Mg3 1 0.49634700 0.99269300 0.00000000 1.0
Mg Mg4 1 0.18395700 0.36791400 0.50000000 1.0
Mg Mg5 1 0.18395700 0.81604300 0.50000000 1.0
Mg Mg6 1 0.63208600 0.81604300 0.50000000 1.0
Mg Mg7 1 0.66666700 0.33333300 0.50000000 1.0
