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ThTeRh

Alexandria ALEX

Alex-ID: agm005648660 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ThTeRh
Alex-ID
agm005648660
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.30
ų
Cell a
4.5587
Å
Cell b
5.2978
Å
Cell c
6.7373
Å
α angle
90.00
°
β angle
85.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTeRh
Th
2.00 · 33.3%
Te
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-0.8791
eV/atom
Corrected total energy
-41.1055
eV
Raw total energy
-41.1055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_625_spg129

Decomposition

Th3Te4Rh3 ThRh

Computed at

2023-06-18 08:36:02.182070

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: agm005648660).

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 agm005648660
data_agm005648660
_cell_length_a     4.55869
_cell_length_b     5.29785
_cell_length_c     6.73733
_cell_angle_alpha  90.00002
_cell_angle_beta   85.90104
_cell_angle_gamma  89.99997
_cell_volume       162.29857
_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 0.81536 0.25000 0.31938 1.00000
  Th2 Th 0.18464 0.75000 0.68062 1.00000
  Te1 Te 0.76648 0.25000 0.83258 1.00000
  Te2 Te 0.23352 0.75000 0.16742 1.00000
  Rh1 Rh 0.30139 0.25000 0.61751 1.00000
  Rh2 Rh 0.69861 0.75000 0.38249 1.00000
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