CaMg
Traditional Materials TRAMP-ID: mp-1039430 · Space group: Cm (#8)
Basic Information
Formula
CaMg
MP-ID
mp-1039430
Elements
2
Sites
6
Density
1.6742
g/cm³
Volume
191.57
ų
Cell a
7.0941
Å
Cell b
7.0941
Å
Cell c
8.0508
Å
α Angle
75.79
°
β Angle
75.79
°
γ Angle
29.26
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 11.36 | 7.7873 | 2.5 | (0,0,1) |
| 15.18 | 5.8361 | 3.2 | (1,1,1) |
| 22.84 | 3.8937 | 10.8 | (0,0,2) |
| 23.37 | 3.8065 | 5.3 | (1,1,2) |
| 25.75 | 3.4601 | 8.5 | (1,0,0) |
| 26.38 | 3.3787 | 2.6 | (2,2,1) |
| 26.86 | 3.3197 | 8.5 | (2,2,0) |
| 27.51 | 3.2426 | 3.6 | (1,0,1) |
| 28.92 | 3.0872 | 28.3 | (1,0,-1) |
| 29.39 | 3.0390 | 34.3 | (1,1,-2) |
| 30.64 | 2.9181 | 66.7 | (2,2,2) |
| 31.87 | 2.8076 | 34.7 | (2,2,-1) |
| 32.14 | 2.7854 | 100.0 | (2,1,0) |
| 33.49 | 2.6758 | 92.2 | (1,0,2) |
| 33.73 | 2.6570 | 2.1 | (1,1,3) |
| 34.55 | 2.5958 | 24.9 | (0,0,3) |
| 39.40 | 2.2869 | 1.5 | (3,3,1) |
| 40.77 | 2.2132 | 11.2 | (3,3,0) |
| 41.54 | 2.1740 | 11.4 | (3,2,1) |
| 42.83 | 2.1115 | 5.4 | (2,1,-2) |
| 43.71 | 2.0711 | 6.3 | (2,1,3) |
| 44.04 | 2.0562 | 3.9 | (3,2,2) |
| 45.08 | 2.0110 | 9.8 | (1,1,4) |
| 46.36 | 1.9587 | 2.2 | (3,2,-1) |
Energy Properties
Formation Energy/atom
-0.02170
eV/atom
Energy/atom
-5.62550
eV/atom
Energy above Hull
0.0664
eV/atom
Uncorrected Energy
-1.8161
eV/atom
Volume/atom
31.93
ų
c/a Ratio
1.1349
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.580
Family
Binary Alloy
Matrix Element
Ca · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039430
Reference Citation
The crystal structure and related material properties of CaMg were obtained from the Materials Project database (MP-ID: mp-1039430, 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_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09414050
_cell_length_b 7.09414050
_cell_length_c 8.05083813
_cell_angle_alpha 75.78767876
_cell_angle_beta 75.78767876
_cell_angle_gamma 29.26227481
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca3 Mg3'
_cell_volume 191.56996729
_cell_formula_units_Z 3
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
Ca Ca0 1 0.60272500 0.60272500 0.27635600 1.0
Ca Ca1 1 0.33417800 0.33417800 0.36004900 1.0
Ca Ca2 1 0.28801400 0.28801400 0.91172900 1.0
Mg Mg3 1 0.99986600 0.99986600 0.99134000 1.0
Mg Mg4 1 0.95906000 0.95906000 0.61553400 1.0
Mg Mg5 1 0.64948900 0.64948900 0.67832600 1.0
