Navigation

HEAS Data Platform · Materials Science Database

Th3(PRh)4

Alexandria ALEX

Alex-ID: agm005708241 · Space group: Immm (#71)

Basic Information

Formula
Th3(PRh)4
Alex-ID
agm005708241
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.10
ų
Cell a
4.1022
Å
Cell b
4.0320
Å
Cell c
12.4938
Å
α angle
99.29
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(PRh)4
Th
3.00 · 27.3%
P
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.2467
eV/atom
Corrected total energy
-87.0264
eV
Raw total energy
-87.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0625
eV
DOS at Fermi level
6.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Th2P2Rh ThP Th7P12Rh17

Computed at

2023-06-29 22:00:51.834752

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: agm005708241).

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 agm005708241
data_agm005708241
_cell_length_a     4.10224
_cell_length_b     4.03195
_cell_length_c     12.49377
_cell_angle_alpha  99.28576
_cell_angle_beta   99.44910
_cell_angle_gamma  89.99999
_cell_volume       201.09787
_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 0.35328 0.85328 0.70655 1.00000
  Th2 Th 0.64672 0.14672 0.29345 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.80710 0.30710 0.61420 1.00000
  P2 P 0.45209 0.45209 0.90418 1.00000
  P3 P 0.54791 0.54791 0.09582 1.00000
  P4 P 0.19290 0.69290 0.38580 1.00000
  Rh1 Rh 0.25040 0.25040 0.50080 1.00000
  Rh2 Rh 0.09521 0.59521 0.19042 1.00000
  Rh3 Rh 0.90479 0.40479 0.80958 1.00000
  Rh4 Rh 0.74960 0.74960 0.49920 1.00000
Get direct link