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ThHRhSe2

Alexandria ALEX

Alex-ID: agm007616618 · Space group: P4/nmm (#129)

Basic Information

Formula
ThHRhSe2
Alex-ID
agm007616618
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
182.01
ų
Cell a
3.7329
Å
Cell b
3.7329
Å
Cell c
13.0618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThHRhSe2
Th
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3694
eV/atom
Formation energy
-0.6989
eV/atom
Corrected total energy
-56.9781
eV
Raw total energy
-56.9781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
5.1375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_19_spg129

Decomposition

H8Rh3 ThSe2 Rh

Computed at

2024-06-24 12:09:37.941557

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: agm007616618).

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 agm007616618
data_agm007616618
_cell_length_a     3.73293
_cell_length_b     3.73293
_cell_length_c     13.06177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.01320
_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 0.50000 0.61564 1.00000
  Th2 Th 0.50000 0.00000 0.38436 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.07169 1.00000
  Rh2 Rh 0.50000 0.00000 0.92831 1.00000
  Se1 Se 0.50000 0.00000 0.72146 1.00000
  Se2 Se 0.50000 0.00000 0.11446 1.00000
  Se3 Se 0.00000 0.50000 0.88554 1.00000
  Se4 Se 0.00000 0.50000 0.27854 1.00000
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