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ThBePtRh2

Alexandria ALEX

Alex-ID: agm005011595 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThBePtRh2
Alex-ID
agm005011595
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
82.48
ų
Cell a
4.3172
Å
Cell b
4.3710
Å
Cell c
4.3710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBePtRh2
Th
1.00 · 20.0%
Be
1.00 · 20.0%
Pt
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.8705
eV/atom
Corrected total energy
-36.2920
eV
Raw total energy
-36.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0840
eV
DOS at Fermi level
0.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

ThPtRh Th2Be2Rh5 Be3PtRh2 Th2BeRh6

Computed at

2022-07-03 22:56:28.097902

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: agm005011595).

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 agm005011595
data_agm005011595
_cell_length_a     4.31724
_cell_length_b     4.37098
_cell_length_c     4.37098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       82.48263
_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 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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