CaMg2
传统材料 TRAMP-ID: mp-1039108 · Space group: C2/m (#12)
Basic Information
Formula
CaMg2
MP-ID
mp-1039108
Elements
2
Sites
6
Density
1.7199
g/cm³
Volume
171.25
ų
Cell a
6.6576
Å
Cell b
6.6576
Å
Cell c
7.8841
Å
α Angle
73.16
°
β Angle
73.16
°
γ Angle
30.92
°
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 |
|---|---|---|---|
| 11.77 | 7.5197 | 4.0 | (0,0,1) |
| 14.47 | 6.1201 | 1.4 | (1,1,0) |
| 21.30 | 4.1724 | 9.7 | (1,1,-1) |
| 23.76 | 3.7446 | 6.0 | (1,1,2) |
| 26.14 | 3.4087 | 3.2 | (1,0,0) |
| 27.82 | 3.2072 | 11.3 | (1,0,1) |
| 27.98 | 3.1886 | 9.3 | (2,2,1) |
| 29.18 | 3.0601 | 3.9 | (2,2,0) |
| 29.67 | 3.0113 | 25.7 | (1,0,-1) |
| 31.45 | 2.8449 | 34.3 | (1,1,-2) |
| 31.67 | 2.8251 | 59.9 | (2,2,2) |
| 33.46 | 2.6778 | 100.0 | (2,1,0) |
| 33.99 | 2.6376 | 92.2 | (1,0,2) |
| 34.35 | 2.6110 | 4.7 | (1,1,3) |
| 34.82 | 2.5769 | 25.4 | (2,2,-1) |
| 35.82 | 2.5066 | 25.3 | (0,0,3) |
| 37.82 | 2.3787 | 2.3 | (2,1,-1) |
| 39.01 | 2.3088 | 2.2 | (2,2,3) |
| 42.96 | 2.1052 | 1.4 | (1,0,3) |
| 43.52 | 2.0793 | 6.0 | (3,2,1) |
| 44.36 | 2.0419 | 8.2 | (2,1,3) |
| 44.41 | 2.0400 | 11.3 | (3,3,0) |
| 45.51 | 1.9933 | 5.8 | (3,2,2) |
| 46.05 | 1.9710 | 8.5 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.00823
eV/atom
Energy/atom
-5.13386
eV/atom
Energy above Hull
0.1093
eV/atom
Uncorrected Energy
-1.7323
eV/atom
Volume/atom
28.54
ų
c/a Ratio
1.1842
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0144
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Shared across all datasetsElement 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
TRAROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.840
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-1039108
Reference Citation
The crystal structure and related material properties of CaMg2 were obtained from the Materials Project database (MP-ID: mp-1039108, 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 6.65759949
_cell_length_b 6.65759949
_cell_length_c 7.88414214
_cell_angle_alpha 73.16307129
_cell_angle_beta 73.16307129
_cell_angle_gamma 30.91787838
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 171.25271806
_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 0.82540500 0.82540500 0.63544800 1.0
Ca Ca1 1 0.17459500 0.17459500 0.36455200 1.0
Mg Mg2 1 0.13678900 0.13678900 0.96754200 1.0
Mg Mg3 1 0.53063900 0.53063900 0.72760900 1.0
Mg Mg4 1 0.46936100 0.46936100 0.27239100 1.0
Mg Mg5 1 0.86321100 0.86321100 0.03245800 1.0
