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Pm2SbRh2

Alexandria ALEX

Alex-ID: agm003396348 · Space group: C2/c (#15)

Basic Information

Formula
Pm2SbRh2
Alex-ID
agm003396348
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.76
ų
Cell a
5.6050
Å
Cell b
5.8126
Å
Cell c
8.1557
Å
α angle
103.19
°
β angle
90.00
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SbRh2
Pm
4.00 · 40.0%
Sb
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.8710
eV/atom
Corrected total energy
-65.3628
eV
Raw total energy
-65.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0736
eV
DOS at Fermi level
8.2879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

PmSbRh PmRh

Computed at

2022-02-11 19:28:39.561542

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: agm003396348).

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 agm003396348
data_agm003396348
_cell_length_a     5.60503
_cell_length_b     5.81261
_cell_length_c     8.15571
_cell_angle_alpha  103.18528
_cell_angle_beta   90.00000
_cell_angle_gamma  118.82556
_cell_volume       224.75946
_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
  Pm1 Pm 0.49693 0.29849 0.15143 1.00000
  Pm2 Pm 0.19843 0.70151 0.34857 1.00000
  Pm3 Pm 0.50307 0.70151 0.84857 1.00000
  Pm4 Pm 0.80157 0.29849 0.65143 1.00000
  Sb1 Sb 0.83340 0.00000 0.25000 1.00000
  Sb2 Sb 0.16660 1.00000 0.75000 1.00000
  Rh1 Rh 0.73277 0.72910 0.50135 1.00000
  Rh2 Rh 0.00368 0.27090 0.99865 1.00000
  Rh3 Rh 0.26723 0.27090 0.49865 1.00000
  Rh4 Rh 0.99632 0.72910 0.00135 1.00000
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