Ca5Mg
传统材料 TRAMP-ID: mp-1039086 · Space group: Cm (#8)
Basic Information
Formula
Ca5Mg
MP-ID
mp-1039086
Elements
2
Sites
6
Density
1.5705
g/cm³
Volume
237.57
ų
Cell a
6.9946
Å
Cell b
6.9946
Å
Cell c
9.4513
Å
α Angle
69.94
°
β Angle
69.94
°
γ Angle
33.39
°
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 |
|---|---|---|---|
| 20.13 | 4.4123 | 1.1 | (0,0,2) |
| 23.25 | 3.8258 | 2.4 | (1,0,0) |
| 24.32 | 3.6594 | 8.6 | (1,0,1) |
| 26.61 | 3.3499 | 10.0 | (2,2,1) |
| 28.46 | 3.1359 | 43.9 | (2,2,2) |
| 28.54 | 3.1280 | 11.6 | (1,1,3) |
| 28.54 | 3.1277 | 2.2 | (2,2,0) |
| 28.63 | 3.1178 | 56.2 | (1,1,-2) |
| 29.17 | 3.0612 | 100.0 | (1,0,2) |
| 30.01 | 2.9773 | 2.0 | (2,1,1) |
| 30.90 | 2.8936 | 89.7 | (2,1,0) |
| 33.52 | 2.6731 | 3.9 | (2,2,3) |
| 36.43 | 2.4661 | 4.1 | (1,0,3) |
| 38.09 | 2.3628 | 16.2 | (1,1,4) |
| 40.69 | 2.2175 | 3.5 | (1,0,-3) |
| 41.35 | 2.1836 | 1.7 | (2,1,-2) |
| 43.40 | 2.0852 | 13.6 | (3,3,0) |
| 44.37 | 2.0416 | 10.9 | (3,2,3) |
| 45.13 | 2.0091 | 15.4 | (1,-1,0) |
| 48.31 | 1.8840 | 2.4 | (1,1,5) |
| 49.72 | 1.8338 | 9.7 | (3,2,4) |
| 49.93 | 1.8266 | 17.1 | (1,0,-4) |
| 51.80 | 1.7649 | 2.1 | (0,0,5) |
| 53.05 | 1.7264 | 9.6 | (4,3,2) |
Energy Properties
Formation Energy/atom
-0.00145
eV/atom
Energy/atom
-6.56158
eV/atom
Energy above Hull
0.0279
eV/atom
Uncorrected Energy
-6.5616
eV/atom
Volume/atom
39.60
ų
c/a Ratio
1.3512
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0069
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.694
Family
Binary Alloy
Matrix Element
Ca · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039086
Reference Citation
The crystal structure and related material properties of Ca5Mg were obtained from the Materials Project database (MP-ID: mp-1039086, 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_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99456479
_cell_length_b 6.99456479
_cell_length_c 9.45129724
_cell_angle_alpha 69.93938676
_cell_angle_beta 69.93938676
_cell_angle_gamma 33.38602761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 237.57069269
_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 -0.00426376 -0.00426376 0.07394225 1.0
Ca Ca1 1 0.28511331 0.28511331 0.36609121 1.0
Ca Ca2 1 0.96907621 0.96907621 0.52708881 1.0
Ca Ca3 1 0.63928641 0.63928641 0.71948285 1.0
Ca Ca4 1 0.30623248 0.30623248 0.92103354 1.0
Mg Mg5 1 0.63788936 0.63788936 0.22569335 1.0
