CaMg
Traditional Materials TRAMP-ID: mp-1039552 · Space group: Cm (#8)
Basic Information
Formula
CaMg
MP-ID
mp-1039552
Elements
2
Sites
6
Density
1.6563
g/cm³
Volume
193.65
ų
Cell a
7.0306
Å
Cell b
7.0306
Å
Cell c
8.2079
Å
α Angle
74.60
°
β Angle
74.60
°
γ Angle
29.76
°
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 |
|---|---|---|---|
| 11.21 | 7.8920 | 7.7 | (0,0,1) |
| 13.55 | 6.5333 | 1.2 | (1,1,0) |
| 15.04 | 5.8900 | 2.9 | (1,1,1) |
| 19.88 | 4.4658 | 7.5 | (1,1,-1) |
| 22.53 | 3.9460 | 7.8 | (0,0,2) |
| 22.90 | 3.8827 | 1.5 | (1,1,2) |
| 26.51 | 3.3624 | 5.7 | (2,2,1) |
| 27.23 | 3.2744 | 10.4 | (1,0,1) |
| 28.78 | 3.1020 | 46.8 | (1,0,-1) |
| 29.49 | 3.0294 | 20.2 | (1,1,-2) |
| 30.35 | 2.9450 | 75.6 | (2,2,2) |
| 32.20 | 2.7799 | 100.0 | (2,1,0) |
| 32.21 | 2.7792 | 1.4 | (2,1,1) |
| 32.42 | 2.7620 | 49.7 | (2,2,-1) |
| 33.03 | 2.7121 | 3.4 | (1,1,3) |
| 33.05 | 2.7106 | 89.7 | (1,0,2) |
| 34.08 | 2.6307 | 39.2 | (0,0,3) |
| 36.11 | 2.4873 | 1.4 | (2,1,2) |
| 41.46 | 2.1778 | 7.7 | (3,3,0) |
| 41.48 | 2.1767 | 1.4 | (1,0,3) |
| 41.64 | 2.1692 | 16.5 | (3,2,1) |
| 42.96 | 2.1054 | 4.1 | (2,1,-2) |
| 42.99 | 2.1038 | 12.8 | (2,1,3) |
| 44.15 | 2.0512 | 5.5 | (1,1,4) |
Energy Properties
Formation Energy/atom
0.02817
eV/atom
Energy/atom
-5.57562
eV/atom
Energy above Hull
0.1163
eV/atom
Uncorrected Energy
-1.7662
eV/atom
Volume/atom
32.27
ų
c/a Ratio
1.1675
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0032
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.547
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-1039552
Reference Citation
The crystal structure and related material properties of CaMg were obtained from the Materials Project database (MP-ID: mp-1039552, 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 7.03061438
_cell_length_b 7.03061438
_cell_length_c 8.20792777
_cell_angle_alpha 74.59921860
_cell_angle_beta 74.59921860
_cell_angle_gamma 29.76255038
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca3 Mg3'
_cell_volume 193.64642192
_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 0.61138400 0.61138400 0.25348500 1.0
Ca Ca1 1 0.33250600 0.33250600 0.32721500 1.0
Ca Ca2 1 0.94533600 0.94533600 0.63514700 1.0
Mg Mg3 1 0.00262300 0.00262300 0.99520800 1.0
Mg Mg4 1 0.66713600 0.66713600 0.67857500 1.0
Mg Mg5 1 0.27434900 0.27434900 0.94370300 1.0
