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PmTh2Si2Rh7

Alexandria ALEX

Alex-ID: agm004591968 · Space group: C2/m (#12)

Basic Information

Formula
PmTh2Si2Rh7
Alex-ID
agm004591968
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.48
ų
Cell a
4.1172
Å
Cell b
4.1172
Å
Cell c
13.1345
Å
α angle
84.34
°
β angle
84.34
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTh2Si2Rh7
Pm
1.00 · 8.3%
Th
2.00 · 16.7%
Si
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.8620
eV/atom
Corrected total energy
-92.2451
eV
Raw total energy
-92.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
5.3011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

PmSiRh2 Th2SiRh6 Th3Si2Rh7 PmThRh2

Computed at

2022-06-26 05:32:42.708430

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: agm004591968).

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 agm004591968
data_agm004591968
_cell_length_a     4.11723
_cell_length_b     4.11723
_cell_length_c     13.13452
_cell_angle_alpha  84.33640
_cell_angle_beta   84.33640
_cell_angle_gamma  89.28679
_cell_volume       220.48125
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.90183 0.90183 0.34894 1.00000
  Th2 Th 0.09817 0.09817 0.65106 1.00000
  Si1 Si 0.57705 0.57705 0.74652 1.00000
  Si2 Si 0.42295 0.42295 0.25348 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.34813 0.34813 0.43293 1.00000
  Rh3 Rh 0.65187 0.65187 0.56707 1.00000
  Rh4 Rh 0.94907 0.44969 0.16686 1.00000
  Rh5 Rh 0.44969 0.94907 0.16686 1.00000
  Rh6 Rh 0.55031 0.05093 0.83314 1.00000
  Rh7 Rh 0.05093 0.55031 0.83314 1.00000
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