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ThAsRh

Alexandria ALEX

Alex-ID: agm002136396 · Space group: I4_1md (#109)

Alexandria Database API

Basic Information

Formula
ThAsRh
Alex-ID
agm002136396
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
128.63
ų
Cell a
4.1005
Å
Cell b
4.1005
Å
Cell c
8.1806
Å
α angle
104.51
°
β angle
104.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAsRh
As
2.00 · 33.3%
Rh
2.00 · 33.3%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.1583
eV/atom
Corrected total energy
-45.7966
eV
Raw total energy
-45.7966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

ThAsRh

Computed at

2018-05-22 11:23:46

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: agm002136396).

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 agm002136396
data_agm002136396
_cell_length_a     4.10053
_cell_length_b     4.10053
_cell_length_c     8.18061
_cell_angle_alpha  104.50751
_cell_angle_beta   104.50751
_cell_angle_gamma  89.99968
_cell_volume       128.63047
_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
  As1 As 0.75008 0.24926 0.49991 1.00000
  As2 As 0.99926 0.00008 0.99991 1.00000
  Rh1 Rh 0.16213 0.16253 0.32380 1.00000
  Rh2 Rh 0.91253 0.41213 0.82380 1.00000
  Th1 Th 0.33403 0.83378 0.66812 1.00000
  Th2 Th 0.58378 0.58403 0.16812 1.00000
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