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Th3Si7Mo

Alexandria ALEX

Alex-ID: agm005992062 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th3Si7Mo
Alex-ID
agm005992062
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
434.31
ų
Cell a
4.1444
Å
Cell b
9.8797
Å
Cell c
10.8484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Si7Mo
Th
6.00 · 27.3%
Si
14.00 · 63.6%
Mo
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.4542
eV/atom
Corrected total energy
-152.1115
eV
Raw total energy
-152.1115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
14.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_177_spg63

Decomposition

Th3Si5 Si2Mo

Computed at

2023-08-12 21:09:15.597489

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: agm005992062).

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 agm005992062
data_agm005992062
_cell_length_a     4.14437
_cell_length_b     9.87970
_cell_length_c     10.84845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.10720
_cell_volume       434.31040
_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 0.10680 0.21359 0.44395 1.00000
  Th2 Th 0.89320 0.78641 0.55605 1.00000
  Th3 Th 0.23616 0.47232 0.75000 1.00000
  Th4 Th 0.76384 0.52768 0.25000 1.00000
  Th5 Th 0.10680 0.21359 0.05605 1.00000
  Th6 Th 0.89320 0.78641 0.94395 1.00000
  Si1 Si 0.38836 0.77671 0.75000 1.00000
  Si2 Si 0.61164 0.22329 0.25000 1.00000
  Si3 Si 0.49781 0.99562 0.37636 1.00000
  Si4 Si 0.50219 0.00438 0.62364 1.00000
  Si5 Si 0.50219 0.00438 0.87636 1.00000
  Si6 Si 0.49781 0.99562 0.12364 1.00000
  Si7 Si 0.37402 0.74804 0.35635 1.00000
  Si8 Si 0.62598 0.25196 0.64365 1.00000
  Si9 Si 0.26859 0.53719 0.46339 1.00000
  Si10 Si 0.73141 0.46281 0.53661 1.00000
  Si11 Si 0.73141 0.46281 0.96339 1.00000
  Si12 Si 0.26859 0.53719 0.03661 1.00000
  Si13 Si 0.37402 0.74804 0.14365 1.00000
  Si14 Si 0.62598 0.25196 0.85635 1.00000
  Mo1 Mo 0.94094 0.88187 0.25000 1.00000
  Mo2 Mo 0.05906 0.11813 0.75000 1.00000
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