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Th3Al2Mo7

Alexandria ALEX

Alex-ID: agm101488249 · Space group: R-3m (#166)

Basic Information

Formula
Th3Al2Mo7
Alex-ID
agm101488249
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.21
ų
Cell a
9.6909
Å
Cell b
9.6909
Å
Cell c
9.6909
Å
α angle
32.92
°
β angle
32.92
°
γ angle
32.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al2Mo7
Th
3.00 · 25.0%
Al
2.00 · 16.7%
Mo
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-0.0136
eV/atom
Corrected total energy
-105.7388
eV
Raw total energy
-105.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.8650
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

AlMo3 Th Mo

Computed at

2025-05-15 09:27:50

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101488249).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm101488249
data_agm101488249
_cell_length_a     9.69094
_cell_length_b     9.69094
_cell_length_c     9.69094
_cell_angle_alpha  32.92211
_cell_angle_beta   32.92211
_cell_angle_gamma  32.92211
_cell_volume       239.21419
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.85837 0.85837 0.85837 1.00000
  Th3 Th 0.14163 0.14163 0.14163 1.00000
  Al1 Al 0.66653 0.66653 0.66653 1.00000
  Al2 Al 0.33347 0.33347 0.33347 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.41776 0.41776 0.92159 1.00000
  Mo3 Mo 0.92159 0.41776 0.41776 1.00000
  Mo4 Mo 0.41776 0.92159 0.41776 1.00000
  Mo5 Mo 0.58224 0.58224 0.07841 1.00000
  Mo6 Mo 0.58224 0.07841 0.58224 1.00000
  Mo7 Mo 0.07841 0.58224 0.58224 1.00000
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