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SrPRh

Alexandria ALEX

Alex-ID: agm002233701 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SrPRh
Alex-ID
agm002233701
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
261.40
ų
Cell a
4.6901
Å
Cell b
6.8912
Å
Cell c
8.0880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPRh
Sr
4.00 · 33.3%
Rh
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.9224
eV/atom
Corrected total energy
-68.8726
eV
Raw total energy
-68.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
9.9442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_15_spg26

Decomposition

SrPRh

Computed at

2023-03-26 15:37:54.638043

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: agm002233701).

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 agm002233701
data_agm002233701
_cell_length_a     4.69006
_cell_length_b     6.89118
_cell_length_c     8.08799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.40422
_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
  Sr1 Sr 0.00000 0.87997 0.12393 1.00000
  Sr2 Sr 0.00000 0.90144 0.61517 1.00000
  Sr3 Sr 0.00000 0.40144 0.38483 1.00000
  Sr4 Sr 0.00000 0.37997 0.87607 1.00000
  Rh1 Rh 0.50000 0.08583 0.36769 1.00000
  Rh2 Rh 0.50000 0.52277 0.14416 1.00000
  Rh3 Rh 0.50000 0.02277 0.85584 1.00000
  Rh4 Rh 0.50000 0.58583 0.63231 1.00000
  P1 P 0.50000 0.19242 0.09978 1.00000
  P2 P 0.50000 0.74338 0.36939 1.00000
  P3 P 0.50000 0.69242 0.90022 1.00000
  P4 P 0.50000 0.24338 0.63061 1.00000
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