Basic Information
Formula
Ba(MoSe)3
MP-ID
mp-1104001
Elements
3
Sites
14
Density
6.7675
g/cm³
Volume
324.88
ų
Cell a
9.0996
Å
Cell b
9.0996
Å
Cell c
4.5306
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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 |
|---|---|---|---|
| 11.23 | 7.8805 | 95.1 | (1,0,-1,0) |
| 19.51 | 4.5498 | 9.1 | (2,-1,-1,0) |
| 22.57 | 3.9402 | 10.1 | (2,0,-2,0) |
| 22.64 | 3.9277 | 13.9 | (1,0,-1,1) |
| 27.79 | 3.2104 | 16.5 | (2,-1,-1,1) |
| 30.00 | 2.9785 | 41.0 | (3,-1,-2,0) |
| 30.06 | 2.9731 | 26.2 | (2,0,-2,1) |
| 34.13 | 2.6268 | 13.9 | (3,0,-3,0) |
| 36.09 | 2.4889 | 100.0 | (3,-1,-2,1) |
| 39.66 | 2.2725 | 10.7 | (3,0,-3,1) |
| 39.79 | 2.2653 | 42.7 | (0,0,0,2) |
| 41.31 | 2.1857 | 23.4 | (4,-1,-3,0) |
| 41.48 | 2.1771 | 7.4 | (1,0,-1,2) |
| 44.57 | 2.0330 | 45.6 | (4,-2,-2,1) |
| 44.69 | 2.0278 | 2.1 | (2,-1,-1,2) |
| 46.07 | 1.9701 | 1.5 | (4,-4,0,0) |
| 46.07 | 1.9701 | 3.1 | (4,0,-4,0) |
| 46.11 | 1.9686 | 33.3 | (4,-1,-3,1) |
| 46.23 | 1.9639 | 2.9 | (2,0,-2,2) |
| 50.48 | 1.8079 | 6.4 | (5,-2,-3,0) |
| 50.52 | 1.8067 | 1.8 | (4,0,-4,1) |
| 50.63 | 1.8031 | 18.4 | (3,-1,-2,2) |
| 53.27 | 1.7197 | 5.5 | (5,-1,-4,0) |
| 53.41 | 1.7155 | 7.7 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-1.00935
eV/atom
Energy/atom
-7.42987
eV/atom
Energy above Hull
0.0682
eV/atom
Uncorrected Energy
-7.2276
eV/atom
Volume/atom
23.21
ų
c/a Ratio
0.4979
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0038
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
Mo · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.535
Family
Mo-rich Multi-Component
Matrix Element
Mo · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1104001
Reference Citation
The crystal structure and related material properties of Ba(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1104001, 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_Ba(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09957825
_cell_length_b 9.09957825
_cell_length_c 4.53056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MoSe)3
_chemical_formula_sum 'Ba2 Mo6 Se6'
_cell_volume 324.88154214
_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
Ba Ba0 1 0.33333300 0.66666700 0.25000000 1.0
Ba Ba1 1 0.66666700 0.33333300 0.75000000 1.0
Mo Mo2 1 0.03302500 0.84961700 0.25000000 1.0
Mo Mo3 1 0.81659100 0.96697500 0.25000000 1.0
Mo Mo4 1 0.15038300 0.18340900 0.25000000 1.0
Mo Mo5 1 0.96697500 0.15038300 0.75000000 1.0
Mo Mo6 1 0.18340900 0.03302500 0.75000000 1.0
Mo Mo7 1 0.84961700 0.81659100 0.75000000 1.0
Se Se8 1 0.36934900 0.06724600 0.25000000 1.0
Se Se9 1 0.69789700 0.63065100 0.25000000 1.0
Se Se10 1 0.93275400 0.30210300 0.25000000 1.0
Se Se11 1 0.63065100 0.93275400 0.75000000 1.0
Se Se12 1 0.30210300 0.36934900 0.75000000 1.0
Se Se13 1 0.06724600 0.69789700 0.75000000 1.0
