Ca3Mg
传统材料 TRAMP-ID: mp-1094989 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ca3Mg
MP-ID
mp-1094989
Elements
2
Sites
8
Density
1.6300
g/cm³
Volume
294.49
ų
Cell a
7.4903
Å
Cell b
7.4903
Å
Cell c
6.0610
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.05 | 4.4286 | 7.8 | (1,0,-1,1) |
| 23.76 | 3.7452 | 1.6 | (2,-1,-1,0) |
| 27.50 | 3.2434 | 23.7 | (2,-2,0,0) |
| 27.50 | 3.2434 | 11.9 | (2,0,-2,0) |
| 29.47 | 3.0305 | 39.5 | (0,0,0,2) |
| 31.28 | 2.8597 | 100.0 | (2,-2,0,1) |
| 31.28 | 2.8597 | 50.0 | (2,0,-2,1) |
| 40.75 | 2.2143 | 15.3 | (2,-2,0,2) |
| 40.75 | 2.2143 | 7.7 | (2,0,-2,2) |
| 48.62 | 1.8726 | 8.7 | (2,-4,2,0) |
| 48.62 | 1.8726 | 17.4 | (4,-2,-2,0) |
| 53.43 | 1.7148 | 19.4 | (2,-2,0,3) |
| 53.43 | 1.7148 | 9.7 | (2,0,-2,3) |
| 56.77 | 1.6217 | 2.6 | (4,-4,0,0) |
| 56.77 | 1.6217 | 1.3 | (4,0,-4,0) |
| 57.89 | 1.5930 | 9.8 | (2,-4,2,2) |
| 57.89 | 1.5930 | 19.7 | (4,-2,-2,2) |
| 58.96 | 1.5666 | 13.8 | (4,-4,0,1) |
| 58.96 | 1.5666 | 6.9 | (4,0,-4,1) |
| 61.17 | 1.5152 | 4.2 | (0,0,0,4) |
| 65.25 | 1.4299 | 3.3 | (4,-4,0,2) |
| 65.25 | 1.4298 | 1.6 | (4,0,-4,2) |
| 68.33 | 1.3728 | 2.9 | (2,-2,0,4) |
| 68.33 | 1.3728 | 1.4 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.00030
eV/atom
Energy/atom
-6.32075
eV/atom
Energy above Hull
0.0444
eV/atom
Uncorrected Energy
-6.3207
eV/atom
Volume/atom
36.81
ų
c/a Ratio
0.8092
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.692
Family
Binary Alloy
Matrix Element
Ca · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094989
Reference Citation
The crystal structure and related material properties of Ca3Mg were obtained from the Materials Project database (MP-ID: mp-1094989, 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_Ca3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49032118
_cell_length_b 7.49032455
_cell_length_c 6.06094949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Mg
_chemical_formula_sum 'Ca6 Mg2'
_cell_volume 294.49120468
_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 0.17078593 0.82921407 0.75000000 1.0
Ca Ca1 1 0.65842714 0.82921407 0.75000000 1.0
Ca Ca2 1 0.17078593 0.34157286 0.75000000 1.0
Ca Ca3 1 0.82921407 0.17078593 0.25000000 1.0
Ca Ca4 1 0.82921407 0.65842714 0.25000000 1.0
Ca Ca5 1 0.34157286 0.17078593 0.25000000 1.0
Mg Mg6 1 0.66666700 0.33333300 0.75000000 1.0
Mg Mg7 1 0.33333300 0.66666700 0.25000000 1.0
