CaMg
Traditional Materials TRAMP-ID: mp-1039439 · Space group: C2 (#5)
Basic Information
Formula
CaMg
MP-ID
mp-1039439
Elements
2
Sites
6
Density
1.6839
g/cm³
Volume
190.47
ų
Cell a
6.1365
Å
Cell b
6.1365
Å
Cell c
6.6019
Å
α Angle
66.01
°
β Angle
66.01
°
γ Angle
60.23
°
Space Group
C2
Point Group
2
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 |
|---|---|---|---|
| 15.21 | 5.8270 | 2.9 | (0,0,1) |
| 17.23 | 5.1462 | 1.8 | (1,0,0) |
| 17.87 | 4.9647 | 7.0 | (1,1,1) |
| 19.85 | 4.4725 | 11.6 | (1,0,1) |
| 25.89 | 3.4416 | 8.4 | (1,0,-1) |
| 29.00 | 3.0790 | 27.0 | (1,-1,0) |
| 29.17 | 3.0618 | 37.8 | (2,1,1) |
| 29.55 | 3.0228 | 1.1 | (1,1,-1) |
| 30.69 | 2.9135 | 72.8 | (0,0,2) |
| 32.13 | 2.7856 | 100.0 | (2,1,0) |
| 32.90 | 2.7223 | 81.9 | (1,-1,1) |
| 33.87 | 2.6462 | 2.2 | (2,2,1) |
| 33.94 | 2.6410 | 85.8 | (2,1,2) |
| 34.27 | 2.6166 | 2.2 | (2,0,1) |
| 41.37 | 2.1823 | 13.6 | (2,1,-1) |
| 42.73 | 2.1163 | 17.3 | (1,-1,2) |
| 44.28 | 2.0456 | 11.1 | (2,1,3) |
| 45.18 | 2.0069 | 1.3 | (3,1,1) |
| 45.22 | 2.0051 | 1.2 | (2,-1,0) |
| 51.50 | 1.7743 | 29.7 | (3,0,1) |
| 51.81 | 1.7645 | 15.1 | (3,3,2) |
| 54.27 | 1.6903 | 19.9 | (2,1,-2) |
| 54.64 | 1.6796 | 1.1 | (1,0,-3) |
| 55.97 | 1.6428 | 15.9 | (1,-1,3) |
Energy Properties
Formation Energy/atom
0.00535
eV/atom
Energy/atom
-5.59845
eV/atom
Energy above Hull
0.0935
eV/atom
Uncorrected Energy
-1.7891
eV/atom
Volume/atom
31.75
ų
c/a Ratio
1.0758
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0151
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
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
0.562
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-1039439
Reference Citation
The crystal structure and related material properties of CaMg were obtained from the Materials Project database (MP-ID: mp-1039439, 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 6.13653137
_cell_length_b 6.13653137
_cell_length_c 6.60191061
_cell_angle_alpha 66.00762715
_cell_angle_beta 66.00762715
_cell_angle_gamma 60.23189618
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca3 Mg3'
_cell_volume 190.47363459
_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 0.35366600 0.64633400 0.00000000 1.0
Ca Ca1 1 0.15513300 0.16820700 0.50929800 1.0
Ca Ca2 1 0.83179300 0.84486700 0.49070200 1.0
Mg Mg3 1 0.66018500 0.00261000 0.99672900 1.0
Mg Mg4 1 0.99739000 0.33981500 0.00327100 1.0
Mg Mg5 1 0.50183200 0.49816800 0.50000000 1.0
