Basic Information
Formula
BaMg6Ti
MP-ID
mp-1021520
Elements
3
Sites
8
Density
2.6874
g/cm³
Volume
204.54
ų
Cell a
6.6832
Å
Cell b
6.6832
Å
Cell c
5.2878
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
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 |
|---|---|---|---|
| 15.31 | 5.7878 | 38.2 | (1,0,-1,0) |
| 16.77 | 5.2878 | 8.4 | (0,0,0,1) |
| 22.78 | 3.9039 | 55.6 | (1,0,-1,1) |
| 26.68 | 3.3416 | 21.5 | (2,-1,-1,0) |
| 30.90 | 2.8939 | 28.1 | (2,0,-2,0) |
| 31.68 | 2.8248 | 11.5 | (2,-1,-1,1) |
| 33.91 | 2.6439 | 25.0 | (0,0,0,2) |
| 35.36 | 2.5386 | 100.0 | (2,0,-2,1) |
| 37.39 | 2.4049 | 8.7 | (1,0,-1,2) |
| 41.27 | 2.1876 | 9.0 | (3,-1,-2,0) |
| 43.66 | 2.0734 | 11.0 | (2,-1,-1,2) |
| 44.84 | 2.0214 | 15.9 | (3,-1,-2,1) |
| 46.53 | 1.9519 | 17.5 | (2,0,-2,2) |
| 47.11 | 1.9293 | 4.6 | (3,0,-3,0) |
| 50.35 | 1.8124 | 3.2 | (3,0,-3,1) |
| 54.41 | 1.6861 | 5.1 | (1,0,-1,3) |
| 54.44 | 1.6855 | 8.1 | (3,-1,-2,2) |
| 54.96 | 1.6708 | 16.8 | (4,-2,-2,0) |
| 57.40 | 1.6052 | 2.9 | (4,-1,-3,0) |
| 57.88 | 1.5932 | 2.0 | (4,-2,-2,1) |
| 59.27 | 1.5590 | 2.1 | (2,-1,-1,3) |
| 59.30 | 1.5585 | 4.5 | (3,0,-3,2) |
| 60.25 | 1.5360 | 8.6 | (4,-1,-3,1) |
| 61.61 | 1.5054 | 18.8 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.22319
eV/atom
Energy/atom
-2.22647
eV/atom
Energy above Hull
0.2558
eV/atom
Uncorrected Energy
-2.2265
eV/atom
Volume/atom
25.57
ų
c/a Ratio
0.7912
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
C
Score
0.618
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021520
Reference Citation
The crystal structure and related material properties of BaMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021520, 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_BaMg6Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68315971
_cell_length_b 6.68315971
_cell_length_c 5.28779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999711
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Ti
_chemical_formula_sum 'Ba1 Mg6 Ti1'
_cell_volume 204.53572748
_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 0.00000000 1.0
Mg Mg1 1 0.17702500 0.35404900 0.50000000 1.0
Mg Mg2 1 0.64595100 0.82297500 0.50000000 1.0
Mg Mg3 1 0.17702500 0.82297500 0.50000000 1.0
Mg Mg4 1 0.51403100 0.02806200 0.00000000 1.0
Mg Mg5 1 0.97193800 0.48596900 0.00000000 1.0
Mg Mg6 1 0.51403100 0.48596900 0.00000000 1.0
Ti Ti7 1 0.66666700 0.33333300 0.50000000 1.0
