CaMg2
Traditional Materials TRAMP-ID: mp-1038946 · Space group: C2/c (#15)
Basic Information
Formula
CaMg2
MP-ID
mp-1038946
Elements
2
Sites
6
Density
1.7252
g/cm³
Volume
170.73
ų
Cell a
5.9070
Å
Cell b
5.9070
Å
Cell c
6.4752
Å
α Angle
64.96
°
β Angle
64.96
°
γ Angle
60.01
°
Space Group
C2/c
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 |
|---|---|---|---|
| 18.01 | 4.9265 | 13.2 | (1,0,0) |
| 19.89 | 4.4629 | 10.1 | (1,1,0) |
| 20.48 | 4.3375 | 6.0 | (1,0,1) |
| 27.03 | 3.2983 | 2.7 | (1,0,-1) |
| 27.93 | 3.1943 | 3.8 | (1,1,2) |
| 30.26 | 2.9540 | 20.3 | (1,-1,0) |
| 30.28 | 2.9514 | 48.0 | (2,1,1) |
| 31.68 | 2.8246 | 80.4 | (0,0,2) |
| 31.99 | 2.7976 | 3.2 | (1,0,2) |
| 33.73 | 2.6573 | 99.2 | (2,1,0) |
| 34.26 | 2.6177 | 100.0 | (1,-1,1) |
| 34.82 | 2.5764 | 90.6 | (2,1,2) |
| 35.62 | 2.5208 | 3.8 | (2,0,1) |
| 37.19 | 2.4176 | 1.3 | (2,2,2) |
| 40.89 | 2.2070 | 1.2 | (1,0,-2) |
| 43.51 | 2.0802 | 16.7 | (2,1,-1) |
| 43.88 | 2.0632 | 2.1 | (2,0,-1) |
| 44.37 | 2.0415 | 13.4 | (1,-1,2) |
| 45.26 | 2.0034 | 14.8 | (2,1,3) |
| 47.16 | 1.9273 | 1.1 | (3,1,1) |
| 47.59 | 1.9106 | 1.1 | (3,2,2) |
| 48.36 | 1.8819 | 1.2 | (2,-1,1) |
| 53.76 | 1.7050 | 32.4 | (3,0,1) |
| 53.81 | 1.7035 | 16.3 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.00755
eV/atom
Energy/atom
-5.13319
eV/atom
Energy above Hull
0.1100
eV/atom
Uncorrected Energy
-1.7316
eV/atom
Volume/atom
28.45
ų
c/a Ratio
1.0962
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.839
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-1038946
Reference Citation
The crystal structure and related material properties of CaMg2 were obtained from the Materials Project database (MP-ID: mp-1038946, 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 5.90703096
_cell_length_b 5.90703096
_cell_length_c 6.47522035
_cell_angle_alpha 64.96222114
_cell_angle_beta 64.96222114
_cell_angle_gamma 60.01015927
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 170.72854451
_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 0.09077400 0.90922600 0.25000000 1.0
Ca Ca1 1 0.90922600 0.09077400 0.75000000 1.0
Mg Mg2 1 0.25359400 0.41722500 0.74864000 1.0
Mg Mg3 1 0.58277500 0.74640600 0.75136000 1.0
Mg Mg4 1 0.41722500 0.25359400 0.24864000 1.0
Mg Mg5 1 0.74640600 0.58277500 0.25136000 1.0
