CaMg5
Traditional Materials TRAMP-ID: mp-1038866 · Space group: Cm (#8)
Basic Information
Formula
CaMg5
MP-ID
mp-1038866
Elements
2
Sites
6
Density
1.7386
g/cm³
Volume
154.35
ų
Cell a
6.5653
Å
Cell b
6.5653
Å
Cell c
7.5799
Å
α Angle
76.21
°
β Angle
76.21
°
γ Angle
29.17
°
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 |
|---|---|---|---|
| 12.05 | 7.3463 | 4.6 | (0,0,1) |
| 14.38 | 6.1580 | 2.0 | (1,1,0) |
| 16.35 | 5.4224 | 4.8 | (1,1,1) |
| 20.98 | 4.2337 | 4.2 | (1,1,-1) |
| 24.23 | 3.6732 | 3.9 | (0,0,2) |
| 24.98 | 3.5644 | 3.5 | (1,1,2) |
| 27.94 | 3.1936 | 3.5 | (1,0,0) |
| 28.54 | 3.1275 | 1.5 | (2,2,1) |
| 29.00 | 3.0790 | 3.0 | (2,2,0) |
| 29.78 | 2.9997 | 2.8 | (1,0,1) |
| 31.24 | 2.8628 | 42.1 | (1,0,-1) |
| 31.28 | 2.8599 | 26.0 | (1,1,-2) |
| 33.04 | 2.7112 | 74.5 | (2,2,2) |
| 34.24 | 2.6190 | 48.1 | (2,2,-1) |
| 34.84 | 2.5752 | 100.0 | (2,1,0) |
| 35.10 | 2.5567 | 1.1 | (2,1,1) |
| 36.07 | 2.4901 | 91.3 | (1,0,2) |
| 36.70 | 2.4488 | 39.3 | (0,0,3) |
| 42.72 | 2.1167 | 1.1 | (3,3,1) |
| 44.12 | 2.0527 | 9.1 | (3,3,0) |
| 45.11 | 2.0098 | 14.4 | (3,2,1) |
| 46.07 | 1.9704 | 1.8 | (2,1,-2) |
| 47.09 | 1.9297 | 12.2 | (2,1,3) |
| 47.78 | 1.9037 | 2.0 | (3,2,2) |
Energy Properties
Formation Energy/atom
0.02860
eV/atom
Energy/atom
-4.61887
eV/atom
Energy above Hull
0.0873
eV/atom
Uncorrected Energy
-1.6459
eV/atom
Volume/atom
25.72
ų
c/a Ratio
1.1545
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.864
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1038866
Reference Citation
The crystal structure and related material properties of CaMg5 were obtained from the Materials Project database (MP-ID: mp-1038866, 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_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56530392
_cell_length_b 6.56530392
_cell_length_c 7.57987044
_cell_angle_alpha 76.20923055
_cell_angle_beta 76.20923055
_cell_angle_gamma 29.17220755
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg5
_chemical_formula_sum 'Ca1 Mg5'
_cell_volume 154.34692375
_cell_formula_units_Z 1
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 0.61334000 0.61334000 0.27230200 1.0
Mg Mg1 1 0.99243400 0.99243400 0.99093200 1.0
Mg Mg2 1 0.33802800 0.33802800 0.33807800 1.0
Mg Mg3 1 0.93682600 0.93682600 0.61890900 1.0
Mg Mg4 1 0.66671100 0.66671100 0.67793800 1.0
Mg Mg5 1 0.28599400 0.28599400 0.93517400 1.0
