CsMg3
传统材料 TRAMP-ID: mp-1016231 · Space group: Pmm2 (#25)
Basic Information
Formula
CsMg3
MP-ID
mp-1016231
Elements
2
Sites
4
Density
2.2033
g/cm³
Volume
155.12
ų
Cell a
3.7526
Å
Cell b
4.9008
Å
Cell c
8.4345
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 10.49 | 8.4345 | 58.1 | (0,0,1) |
| 18.10 | 4.9008 | 36.7 | (0,1,0) |
| 20.96 | 4.2374 | 88.6 | (0,1,1) |
| 21.07 | 4.2173 | 48.4 | (0,0,2) |
| 23.71 | 3.7526 | 19.5 | (1,0,0) |
| 25.99 | 3.4286 | 65.1 | (1,0,1) |
| 27.91 | 3.1966 | 68.6 | (0,1,2) |
| 29.99 | 2.9795 | 21.5 | (1,1,0) |
| 31.83 | 2.8115 | 19.4 | (0,0,3) |
| 31.85 | 2.8093 | 100.0 | (1,1,1) |
| 31.92 | 2.8034 | 29.9 | (1,0,2) |
| 36.67 | 2.4504 | 24.8 | (0,2,0) |
| 36.86 | 2.4387 | 6.1 | (0,1,3) |
| 36.94 | 2.4334 | 21.5 | (1,1,2) |
| 38.25 | 2.3531 | 5.7 | (0,2,1) |
| 40.07 | 2.2501 | 18.0 | (1,0,3) |
| 42.68 | 2.1187 | 14.9 | (0,2,2) |
| 42.89 | 2.1086 | 6.8 | (0,0,4) |
| 44.14 | 2.0517 | 7.3 | (1,2,0) |
| 44.30 | 2.0448 | 36.4 | (1,1,3) |
| 45.50 | 1.9936 | 27.8 | (1,2,1) |
| 46.91 | 1.9370 | 17.3 | (0,1,4) |
| 48.52 | 1.8763 | 11.0 | (2,0,0) |
| 49.33 | 1.8473 | 11.1 | (0,2,3) |
Energy Properties
Formation Energy/atom
0.27618
eV/atom
Energy/atom
-9.12791
eV/atom
Energy above Hull
0.2762
eV/atom
Uncorrected Energy
-1.1479
eV/atom
Volume/atom
38.78
ų
c/a Ratio
2.2477
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.622
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016231
Reference Citation
The crystal structure and related material properties of CsMg3 were obtained from the Materials Project database (MP-ID: mp-1016231, 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_CsMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75260400
_cell_length_b 4.90075700
_cell_length_c 8.43451700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg3
_chemical_formula_sum 'Cs1 Mg3'
_cell_volume 155.11583105
_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 0.50000000 0.00000000 0.13759300 1.0
Mg Mg1 1 0.00000000 0.00000000 0.66418900 1.0
Mg Mg2 1 0.00000000 0.50000000 0.44918000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.74903800 1.0
