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ThCrP2Rh5

Alexandria ALEX

Alex-ID: agm005149062 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThCrP2Rh5
Alex-ID
agm005149062
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.14
ų
Cell a
4.1396
Å
Cell b
4.1396
Å
Cell c
10.8625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCrP2Rh5
Th
1.00 · 11.1%
Cr
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4378
eV/atom
Formation energy
-0.3839
eV/atom
Corrected total energy
-68.0774
eV
Raw total energy
-68.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
5.3108
Total magnetisation
4.4066
μB

Additional Information

Prototype ID

ABC2D5_213_spg123

Decomposition

Th7P12Rh17 Th2PRh6 Cr PRh2

Computed at

2023-01-17 20:52:37.132077

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: agm005149062).

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 agm005149062
data_agm005149062
_cell_length_a     4.13962
_cell_length_b     4.13962
_cell_length_c     10.86248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.14451
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.21605 1.00000
  P2 P 0.00000 0.00000 0.78395 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.69794 1.00000
  Rh3 Rh 0.50000 0.00000 0.30206 1.00000
  Rh4 Rh 0.00000 0.50000 0.30206 1.00000
  Rh5 Rh 0.50000 0.00000 0.69794 1.00000
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