Ca2Mg
Traditional Materials TRAMP-ID: mp-1039397 · Space group: C2/m (#12)
Basic Information
Formula
Ca2Mg
MP-ID
mp-1039397
Elements
2
Sites
6
Density
1.6257
g/cm³
Volume
213.40
ų
Cell a
6.7062
Å
Cell b
6.7062
Å
Cell c
9.2782
Å
α Angle
69.16
°
β Angle
69.16
°
γ Angle
33.42
°
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 |
|---|---|---|---|
| 20.62 | 4.3071 | 1.7 | (0,0,2) |
| 21.03 | 4.2234 | 4.1 | (1,1,-1) |
| 24.25 | 3.6698 | 2.1 | (1,0,0) |
| 25.27 | 3.5246 | 21.8 | (1,0,1) |
| 27.79 | 3.2103 | 20.4 | (2,2,1) |
| 29.07 | 3.0712 | 24.5 | (1,1,3) |
| 29.43 | 3.0354 | 38.5 | (2,2,2) |
| 29.76 | 3.0021 | 60.2 | (1,1,-2) |
| 29.97 | 2.9816 | 1.4 | (2,2,0) |
| 30.13 | 2.9657 | 100.0 | (1,0,2) |
| 31.28 | 2.8598 | 2.6 | (2,1,1) |
| 32.34 | 2.7682 | 95.3 | (2,1,0) |
| 34.38 | 2.6083 | 6.6 | (2,2,3) |
| 36.57 | 2.4569 | 2.0 | (2,1,-1) |
| 37.50 | 2.3984 | 7.2 | (1,0,3) |
| 38.83 | 2.3194 | 11.1 | (1,1,4) |
| 39.57 | 2.2774 | 1.1 | (1,1,-3) |
| 42.12 | 2.1455 | 9.0 | (1,0,-3) |
| 42.72 | 2.1168 | 1.3 | (3,3,1) |
| 43.18 | 2.0952 | 1.9 | (2,1,-2) |
| 45.64 | 1.9878 | 13.4 | (3,3,0) |
| 45.90 | 1.9773 | 18.9 | (3,2,3) |
| 46.23 | 1.9637 | 1.7 | (2,1,4) |
| 47.13 | 1.9285 | 16.5 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.02356
eV/atom
Energy/atom
-6.10553
eV/atom
Energy above Hull
0.0352
eV/atom
Uncorrected Energy
-1.8884
eV/atom
Volume/atom
35.57
ų
c/a Ratio
1.3835
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
0.679
Family
Binary Alloy
Matrix Element
Ca · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039397
Reference Citation
The crystal structure and related material properties of Ca2Mg were obtained from the Materials Project database (MP-ID: mp-1039397, 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_Ca2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70620091
_cell_length_b 6.70620091
_cell_length_c 9.27814978
_cell_angle_alpha 69.15642236
_cell_angle_beta 69.15642236
_cell_angle_gamma 33.42444941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Mg
_chemical_formula_sum 'Ca4 Mg2'
_cell_volume 213.39597713
_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 0.16457958 0.16457958 0.89176334 1.0
Ca Ca1 1 0.48362775 0.48362775 0.70779871 1.0
Ca Ca2 1 0.51637225 0.51637225 0.29220129 1.0
Ca Ca3 1 0.83542042 0.83542042 0.10823666 1.0
Mg Mg4 1 0.81191365 0.81191365 0.56860207 1.0
Mg Mg5 1 0.18808635 0.18808635 0.43139793 1.0
