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Pm2Ge3SbRh4

Alexandria ALEX

Alex-ID: agm004513360 · Space group: P-4m2 (#115)

Basic Information

Formula
Pm2Ge3SbRh4
Alex-ID
agm004513360
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
191.24
ų
Cell a
4.2895
Å
Cell b
4.2895
Å
Cell c
10.3934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ge3SbRh4
Pm
2.00 · 20.0%
Ge
3.00 · 30.0%
Sb
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.8356
eV/atom
Corrected total energy
-65.2375
eV
Raw total energy
-65.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Sb2Rh Pm4Sb6Rh7 Pm(GeRh)2

Computed at

2022-06-21 06:23:56.315858

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: agm004513360).

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 agm004513360
data_agm004513360
_cell_length_a     4.28951
_cell_length_b     4.28951
_cell_length_c     10.39340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.23787
_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 0.50000 0.00000 0.24563 1.00000
  Pm2 Pm 0.00000 0.50000 0.75437 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.87441 1.00000
  Ge3 Ge 0.00000 0.50000 0.12559 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.63930 1.00000
  Rh4 Rh 0.00000 0.50000 0.36070 1.00000
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