BaMg3
传统材料 TRAMP-ID: mp-1016218 · Space group: Pmm2 (#25)
Basic Information
Formula
BaMg3
MP-ID
mp-1016218
Elements
2
Sites
4
Density
2.6571
g/cm³
Volume
131.39
ų
Cell a
3.6757
Å
Cell b
5.2603
Å
Cell c
6.7954
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.03 | 6.7954 | 48.3 | (0,0,1) |
| 16.85 | 5.2603 | 41.1 | (0,1,0) |
| 21.36 | 4.1597 | 66.9 | (0,1,1) |
| 24.21 | 3.6757 | 17.7 | (1,0,0) |
| 26.23 | 3.3977 | 24.6 | (0,0,2) |
| 27.59 | 3.2330 | 48.1 | (1,0,1) |
| 29.65 | 3.0130 | 21.3 | (1,1,0) |
| 31.34 | 2.8541 | 55.3 | (0,1,2) |
| 32.51 | 2.7544 | 100.0 | (1,1,1) |
| 34.09 | 2.6302 | 28.9 | (0,2,0) |
| 36.00 | 2.4950 | 21.1 | (1,0,2) |
| 36.64 | 2.4528 | 8.3 | (0,2,1) |
| 39.80 | 2.2651 | 7.0 | (0,0,3) |
| 39.99 | 2.2543 | 11.1 | (1,1,2) |
| 42.25 | 2.1390 | 8.1 | (1,2,0) |
| 43.50 | 2.0805 | 7.1 | (0,1,3) |
| 43.51 | 2.0798 | 12.4 | (0,2,2) |
| 44.40 | 2.0403 | 25.9 | (1,2,1) |
| 47.13 | 1.9284 | 15.9 | (1,0,3) |
| 49.60 | 1.8378 | 9.7 | (2,0,0) |
| 50.40 | 1.8106 | 16.9 | (1,1,3) |
| 50.41 | 1.8101 | 15.9 | (1,2,2) |
| 51.51 | 1.7741 | 3.1 | (2,0,1) |
| 52.16 | 1.7534 | 2.2 | (0,3,0) |
Energy Properties
Formation Energy/atom
0.12058
eV/atom
Energy/atom
-1.58201
eV/atom
Energy above Hull
0.1714
eV/atom
Uncorrected Energy
-1.5820
eV/atom
Volume/atom
32.85
ų
c/a Ratio
1.8488
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0032
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 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
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016218
Reference Citation
The crystal structure and related material properties of BaMg3 were obtained from the Materials Project database (MP-ID: mp-1016218, 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_BaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67567400
_cell_length_b 5.26030900
_cell_length_c 6.79543100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg3
_chemical_formula_sum 'Ba1 Mg3'
_cell_volume 131.39088852
_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
Ba Ba0 1 0.00000000 0.00000000 0.15934300 1.0
Mg Mg1 1 0.50000000 0.00000000 0.65900500 1.0
Mg Mg2 1 0.50000000 0.50000000 0.40545200 1.0
Mg Mg3 1 0.00000000 0.50000000 0.77620000 1.0
