Ca2Mg
Traditional Materials TRAMP-ID: mp-1039531 · Space group: Cm (#8)
Basic Information
Formula
Ca2Mg
MP-ID
mp-1039531
Elements
2
Sites
6
Density
1.6216
g/cm³
Volume
213.94
ų
Cell a
7.2192
Å
Cell b
7.2192
Å
Cell c
8.5154
Å
α Angle
76.81
°
β Angle
76.81
°
γ Angle
29.74
°
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 |
|---|---|---|---|
| 10.69 | 8.2748 | 2.3 | (0,0,1) |
| 13.06 | 6.7802 | 1.0 | (1,1,0) |
| 14.81 | 5.9823 | 9.0 | (1,1,1) |
| 21.48 | 4.1374 | 2.0 | (0,0,2) |
| 22.38 | 3.9734 | 4.8 | (1,1,2) |
| 24.91 | 3.5745 | 2.1 | (1,0,0) |
| 25.94 | 3.4343 | 4.0 | (2,2,1) |
| 26.29 | 3.3901 | 1.6 | (2,2,0) |
| 26.54 | 3.3584 | 2.8 | (1,0,1) |
| 27.79 | 3.2108 | 28.2 | (1,1,-2) |
| 27.80 | 3.2095 | 44.0 | (1,0,-1) |
| 29.87 | 2.9912 | 68.7 | (2,2,2) |
| 30.77 | 2.9056 | 47.5 | (2,2,-1) |
| 31.21 | 2.8657 | 100.0 | (2,1,0) |
| 32.01 | 2.7957 | 1.0 | (1,1,3) |
| 32.06 | 2.7922 | 92.5 | (1,0,2) |
| 32.46 | 2.7583 | 40.4 | (0,0,3) |
| 34.15 | 2.6252 | 1.2 | (1,0,-2) |
| 38.74 | 2.3241 | 1.0 | (3,3,1) |
| 39.89 | 2.2601 | 9.1 | (3,3,0) |
| 40.58 | 2.2230 | 13.6 | (3,2,1) |
| 41.92 | 2.1549 | 11.9 | (2,1,3) |
| 42.57 | 2.1235 | 7.5 | (1,1,4) |
| 42.91 | 2.1076 | 2.6 | (3,2,2) |
Energy Properties
Formation Energy/atom
0.02824
eV/atom
Energy/atom
-6.05372
eV/atom
Energy above Hull
0.0870
eV/atom
Uncorrected Energy
-1.8366
eV/atom
Volume/atom
35.66
ų
c/a Ratio
1.1796
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.645
Family
Binary Alloy
Matrix Element
Ca · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039531
Reference Citation
The crystal structure and related material properties of Ca2Mg were obtained from the Materials Project database (MP-ID: mp-1039531, 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_Ca2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21916864
_cell_length_b 7.21916864
_cell_length_c 8.51543869
_cell_angle_alpha 76.81169584
_cell_angle_beta 76.81169584
_cell_angle_gamma 29.74221894
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Mg
_chemical_formula_sum 'Ca4 Mg2'
_cell_volume 213.94341826
_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 0.00749800 0.00749800 0.00918400 1.0
Ca Ca1 1 0.33532200 0.33532200 0.34471600 1.0
Ca Ca2 1 0.65332200 0.65332200 0.65393400 1.0
Ca Ca3 1 0.28024800 0.28024800 0.93902800 1.0
Mg Mg4 1 0.61349700 0.61349700 0.27562100 1.0
Mg Mg5 1 0.94344600 0.94344600 0.61085100 1.0
