CaMg
Traditional Materials TRAMP-ID: mp-1039360 · Space group: Cm (#8)
Basic Information
Formula
CaMg
MP-ID
mp-1039360
Elements
2
Sites
6
Density
1.6706
g/cm³
Volume
191.99
ų
Cell a
6.8667
Å
Cell b
6.8667
Å
Cell c
8.2783
Å
α Angle
74.77
°
β Angle
74.77
°
γ Angle
30.74
°
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 |
|---|---|---|---|
| 13.90 | 6.3706 | 4.5 | (1,1,0) |
| 15.26 | 5.8061 | 2.8 | (1,1,1) |
| 20.08 | 4.4220 | 8.5 | (1,1,-1) |
| 22.88 | 3.8863 | 7.5 | (1,1,2) |
| 25.45 | 3.5004 | 7.1 | (1,0,0) |
| 27.05 | 3.2968 | 2.9 | (1,0,1) |
| 27.17 | 3.2818 | 2.5 | (2,2,1) |
| 28.01 | 3.1853 | 5.5 | (2,2,0) |
| 28.61 | 3.1198 | 37.9 | (1,0,-1) |
| 29.51 | 3.0267 | 28.6 | (1,1,-2) |
| 30.80 | 2.9031 | 69.2 | (2,2,2) |
| 32.35 | 2.7677 | 1.4 | (2,1,1) |
| 32.39 | 2.7640 | 100.0 | (2,1,0) |
| 32.77 | 2.7326 | 96.8 | (1,0,2) |
| 32.82 | 2.7289 | 1.3 | (1,1,3) |
| 33.01 | 2.7137 | 36.2 | (2,2,-1) |
| 33.76 | 2.6551 | 38.3 | (0,0,3) |
| 35.38 | 2.5367 | 1.2 | (1,0,-2) |
| 36.24 | 2.4787 | 1.2 | (2,1,-1) |
| 40.89 | 2.2070 | 1.4 | (3,3,1) |
| 42.23 | 2.1399 | 9.7 | (3,2,1) |
| 42.57 | 2.1235 | 9.2 | (3,3,0) |
| 42.84 | 2.1109 | 12.9 | (2,1,3) |
| 43.78 | 2.0678 | 8.3 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.00788
eV/atom
Energy/atom
-5.61168
eV/atom
Energy above Hull
0.0802
eV/atom
Uncorrected Energy
-1.8023
eV/atom
Volume/atom
32.00
ų
c/a Ratio
1.2056
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.571
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-1039360
Reference Citation
The crystal structure and related material properties of CaMg were obtained from the Materials Project database (MP-ID: mp-1039360, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86666719
_cell_length_b 6.86666719
_cell_length_c 8.27834093
_cell_angle_alpha 74.77051089
_cell_angle_beta 74.77051089
_cell_angle_gamma 30.74391245
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca3 Mg3'
_cell_volume 191.99138542
_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 0.97992700 0.97992700 0.00643900 1.0
Ca Ca1 1 0.62221800 0.62221800 0.27387400 1.0
Ca Ca2 1 0.67397600 0.67397600 0.66711100 1.0
Mg Mg3 1 0.33894800 0.33894800 0.34158500 1.0
Mg Mg4 1 0.94255100 0.94255100 0.60790500 1.0
Mg Mg5 1 0.27571400 0.27571400 0.93642000 1.0
