Ca5Mg
传统材料 TRAMP-ID: mp-1094702 · Space group: P-62m (#189)
Basic Information
Formula
Ca5Mg
MP-ID
mp-1094702
Elements
2
Sites
6
Density
1.5894
g/cm³
Volume
234.75
ų
Cell a
6.6066
Å
Cell b
6.6066
Å
Cell c
6.2103
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 14.26 | 6.2103 | 1.2 | (0,0,0,1) |
| 15.49 | 5.7215 | 1.3 | (1,0,-1,0) |
| 21.11 | 4.2079 | 4.7 | (1,0,-1,1) |
| 26.99 | 3.3033 | 35.8 | (2,-1,-1,0) |
| 28.75 | 3.1051 | 39.9 | (0,0,0,2) |
| 30.66 | 2.9164 | 100.0 | (2,-1,-1,1) |
| 30.66 | 2.9164 | 50.0 | (1,1,-2,1) |
| 31.27 | 2.8608 | 1.2 | (2,0,-2,0) |
| 39.84 | 2.2625 | 23.5 | (2,-1,-1,2) |
| 47.68 | 1.9072 | 8.7 | (3,-3,0,0) |
| 47.68 | 1.9072 | 17.4 | (3,0,-3,0) |
| 52.14 | 1.7541 | 19.8 | (2,-1,-1,3) |
| 52.14 | 1.7541 | 9.9 | (1,1,-2,3) |
| 55.65 | 1.6517 | 2.6 | (4,-2,-2,0) |
| 55.65 | 1.6517 | 1.3 | (2,2,-4,0) |
| 56.64 | 1.6251 | 9.9 | (3,-3,0,2) |
| 56.64 | 1.6251 | 19.8 | (3,0,-3,2) |
| 57.76 | 1.5962 | 13.9 | (4,-2,-2,1) |
| 57.76 | 1.5962 | 6.9 | (2,2,-4,1) |
| 59.54 | 1.5526 | 4.3 | (0,0,0,4) |
| 63.83 | 1.4582 | 3.3 | (4,-2,-2,2) |
| 63.83 | 1.4582 | 1.7 | (2,2,-4,2) |
| 66.55 | 1.4051 | 4.5 | (2,-1,-1,4) |
| 73.33 | 1.2911 | 6.4 | (4,-2,-2,3) |
Energy Properties
Formation Energy/atom
0.02253
eV/atom
Energy/atom
-6.53760
eV/atom
Energy above Hull
0.0519
eV/atom
Uncorrected Energy
-6.5376
eV/atom
Volume/atom
39.12
ų
c/a Ratio
0.9400
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
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
0.678
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-1094702
Reference Citation
The crystal structure and related material properties of Ca5Mg were obtained from the Materials Project database (MP-ID: mp-1094702, 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 6.60661229
_cell_length_b 6.60661229
_cell_length_c 6.21026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 234.74623296
_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 0.67810561 0.00000000 0.50000000 1.0
Ca Ca1 1 0.32189439 0.32189439 0.50000000 1.0
Ca Ca2 1 0.00000000 0.67810561 0.50000000 1.0
Ca Ca3 1 0.66666700 0.33333300 -0.00000000 1.0
Ca Ca4 1 0.33333300 0.66666700 -0.00000000 1.0
Mg Mg5 1 0.00000000 -0.00000000 0.00000000 1.0
