Ca2Mg
Traditional Materials TRAMP-ID: mp-1039467 · Space group: C2/m (#12)
Basic Information
Formula
Ca2Mg
MP-ID
mp-1039467
Elements
2
Sites
6
Density
1.6498
g/cm³
Volume
210.28
ų
Cell a
7.3122
Å
Cell b
7.3122
Å
Cell c
8.1396
Å
α Angle
74.19
°
β Angle
74.19
°
γ Angle
30.24
°
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 |
|---|---|---|---|
| 22.78 | 3.9044 | 5.7 | (0,0,2) |
| 22.86 | 3.8908 | 7.0 | (1,1,2) |
| 24.24 | 3.6720 | 10.8 | (1,0,0) |
| 26.32 | 3.3860 | 13.4 | (2,2,0) |
| 27.62 | 3.2292 | 6.9 | (1,0,-1) |
| 29.46 | 3.0324 | 48.5 | (1,1,-2) |
| 29.65 | 3.0134 | 56.9 | (2,2,2) |
| 30.68 | 2.9139 | 100.0 | (2,1,0) |
| 31.63 | 2.8288 | 7.5 | (2,2,-1) |
| 32.16 | 2.7833 | 95.0 | (1,0,2) |
| 34.46 | 2.6029 | 7.3 | (0,0,3) |
| 39.78 | 2.2662 | 1.8 | (3,2,1) |
| 39.94 | 2.2574 | 15.3 | (3,3,0) |
| 40.10 | 2.2484 | 2.0 | (3,3,2) |
| 40.86 | 2.2087 | 2.8 | (3,2,0) |
| 41.93 | 2.1547 | 6.0 | (2,1,-2) |
| 42.12 | 2.1456 | 7.2 | (3,2,2) |
| 42.13 | 2.1450 | 2.3 | (2,1,3) |
| 44.53 | 2.0349 | 15.3 | (1,1,4) |
| 45.16 | 2.0077 | 1.1 | (3,2,-1) |
| 47.68 | 1.9074 | 15.2 | (1,-1,0) |
| 51.14 | 1.7863 | 7.5 | (2,1,-3) |
| 51.37 | 1.7786 | 1.3 | (2,1,4) |
| 51.93 | 1.7607 | 1.1 | (4,4,1) |
Energy Properties
Formation Energy/atom
-0.04534
eV/atom
Energy/atom
-6.12730
eV/atom
Energy above Hull
0.0134
eV/atom
Uncorrected Energy
-1.9102
eV/atom
Volume/atom
35.05
ų
c/a Ratio
1.1132
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.694
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-1039467
Reference Citation
The crystal structure and related material properties of Ca2Mg were obtained from the Materials Project database (MP-ID: mp-1039467, 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 7.31216361
_cell_length_b 7.31216361
_cell_length_c 8.13958029
_cell_angle_alpha 74.19022980
_cell_angle_beta 74.19022980
_cell_angle_gamma 30.24195174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Mg
_chemical_formula_sum 'Ca4 Mg2'
_cell_volume 210.28218395
_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 0.84062400 0.84062400 0.09736900 1.0
Ca Ca1 1 0.13848600 0.13848600 0.44542800 1.0
Ca Ca2 1 0.86151400 0.86151400 0.55457200 1.0
Ca Ca3 1 0.15937600 0.15937600 0.90263100 1.0
Mg Mg4 1 0.51354100 0.51354100 0.22047500 1.0
Mg Mg5 1 0.48645900 0.48645900 0.77952500 1.0
