CaMg2
Traditional Materials TRAMP-ID: mp-1039570 · Space group: C2/m (#12)
Basic Information
Formula
CaMg2
MP-ID
mp-1039570
Elements
2
Sites
6
Density
1.7393
g/cm³
Volume
169.34
ų
Cell a
6.7918
Å
Cell b
6.7918
Å
Cell c
7.6903
Å
α Angle
74.86
°
β Angle
74.86
°
γ Angle
29.72
°
Space Group
C2/m
Point Group
2/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 |
|---|---|---|---|
| 14.01 | 6.3203 | 5.6 | (1,1,0) |
| 20.80 | 4.2708 | 2.4 | (1,1,-1) |
| 24.04 | 3.7021 | 6.9 | (0,0,2) |
| 24.36 | 3.6540 | 8.6 | (1,1,2) |
| 26.54 | 3.3589 | 10.4 | (1,0,0) |
| 28.24 | 3.1602 | 7.8 | (2,2,0) |
| 29.99 | 2.9794 | 22.4 | (1,0,-1) |
| 31.12 | 2.8736 | 36.7 | (1,1,-2) |
| 31.88 | 2.8072 | 64.2 | (2,2,2) |
| 33.37 | 2.6851 | 100.0 | (2,1,0) |
| 33.71 | 2.6586 | 26.5 | (2,2,-1) |
| 34.75 | 2.5815 | 90.9 | (1,0,2) |
| 36.40 | 2.4680 | 21.6 | (0,0,3) |
| 37.42 | 2.4032 | 1.8 | (1,0,-2) |
| 41.26 | 2.1880 | 2.0 | (3,3,1) |
| 42.93 | 2.1068 | 12.9 | (3,3,0) |
| 43.22 | 2.0933 | 7.5 | (3,2,1) |
| 44.99 | 2.0149 | 2.9 | (2,1,-2) |
| 45.43 | 1.9964 | 6.2 | (2,1,3) |
| 45.73 | 1.9840 | 5.0 | (3,2,2) |
| 47.29 | 1.9220 | 10.3 | (1,1,4) |
| 48.69 | 1.8700 | 3.4 | (3,2,-1) |
| 51.40 | 1.7779 | 1.1 | (3,2,3) |
| 52.53 | 1.7421 | 15.2 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.05422
eV/atom
Energy/atom
-5.17985
eV/atom
Energy above Hull
0.0633
eV/atom
Uncorrected Energy
-1.7782
eV/atom
Volume/atom
28.22
ų
c/a Ratio
1.1323
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0168
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.870
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039570
Reference Citation
The crystal structure and related material properties of CaMg2 were obtained from the Materials Project database (MP-ID: mp-1039570, 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_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79180319
_cell_length_b 6.79180319
_cell_length_c 7.69029051
_cell_angle_alpha 74.85764804
_cell_angle_beta 74.85764804
_cell_angle_gamma 29.72419368
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 169.34492284
_cell_formula_units_Z 2
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 0.52186900 0.52186900 0.22023900 1.0
Ca Ca1 1 0.47813100 0.47813100 0.77976100 1.0
Mg Mg2 1 0.80131600 0.80131600 0.13643800 1.0
Mg Mg3 1 0.15989500 0.15989500 0.46218500 1.0
Mg Mg4 1 0.84010500 0.84010500 0.53781500 1.0
Mg Mg5 1 0.19868400 0.19868400 0.86356200 1.0
