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Th4HOsSe2

Alexandria ALEX

Alex-ID: agm007477149 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4HOsSe2
Alex-ID
agm007477149
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
200.31
ų
Cell a
4.0369
Å
Cell b
6.7971
Å
Cell c
7.6368
Å
α angle
72.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4HOsSe2
Th
4.00 · 50.0%
H
1.00 · 12.5%
Os
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.8843
eV/atom
Corrected total energy
-58.2143
eV
Raw total energy
-58.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th3OsSe2 ThH2 Th7Os3 Th5OsSe4

Computed at

2024-03-06 04:17:42.387691

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: agm007477149).

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 agm007477149
data_agm007477149
_cell_length_a     4.03689
_cell_length_b     6.79714
_cell_length_c     7.63684
_cell_angle_alpha  72.92262
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.31017
_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 0.50000 0.74178 0.77528 1.00000
  Th2 Th 0.50000 0.25822 0.22472 1.00000
  Th3 Th 0.00000 0.75243 0.22040 1.00000
  Th4 Th 0.00000 0.24757 0.77960 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
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