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Pa2CrRhS5

Alexandria ALEX

Alex-ID: agm005159591 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2CrRhS5
Alex-ID
agm005159591
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
332.26
ų
Cell a
3.7443
Å
Cell b
7.8882
Å
Cell c
11.5803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CrRhS5
Pa
4.00 · 22.2%
Cr
2.00 · 11.1%
Rh
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-1.5246
eV/atom
Corrected total energy
-140.6617
eV
Raw total energy
-134.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
15.9227
Total magnetisation
7.9667
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pa2CrS6 PaRh3 Cr

Computed at

2023-01-19 13:53:23.711033

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: agm005159591).

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 agm005159591
data_agm005159591
_cell_length_a     3.74427
_cell_length_b     7.88816
_cell_length_c     11.58028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.72929
_cell_volume       332.25599
_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
  Pa1 Pa 0.89319 0.78638 0.84786 1.00000
  Pa2 Pa 0.12831 0.25661 0.69488 1.00000
  Pa3 Pa 0.10681 0.21362 0.34786 1.00000
  Pa4 Pa 0.87169 0.74339 0.19488 1.00000
  Cr1 Cr 0.83389 0.66778 0.54897 1.00000
  Cr2 Cr 0.16611 0.33222 0.04897 1.00000
  Rh1 Rh 0.57237 0.14475 0.92705 1.00000
  Rh2 Rh 0.42763 0.85525 0.42705 1.00000
  S1 S 0.32957 0.65914 0.01554 1.00000
  S2 S 0.70608 0.41215 0.83716 1.00000
  S3 S 0.50261 0.00522 0.75060 1.00000
  S4 S 0.31310 0.62620 0.67499 1.00000
  S5 S 0.98902 0.97803 0.52691 1.00000
  S6 S 0.67043 0.34086 0.51554 1.00000
  S7 S 0.29392 0.58785 0.33716 1.00000
  S8 S 0.49739 0.99478 0.25060 1.00000
  S9 S 0.68690 0.37380 0.17499 1.00000
  S10 S 0.01098 0.02197 0.02691 1.00000
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