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Pm(ThSe2)3

Alexandria ALEX

Alex-ID: agm003572059 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pm(ThSe2)3
Alex-ID
agm003572059
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
576.10
ų
Cell a
7.2443
Å
Cell b
9.0146
Å
Cell c
9.0146
Å
α angle
101.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ThSe2)3
Pm
2.00 · 10.0%
Th
6.00 · 30.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-1.6390
eV/atom
Corrected total energy
-128.7022
eV
Raw total energy
-128.7022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

Th2Se3 Pm5Se6 Th7Se12

Computed at

2022-04-01 17:29:53.864562

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: agm003572059).

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 agm003572059
data_agm003572059
_cell_length_a     7.24427
_cell_length_b     9.01460
_cell_length_c     9.01460
_cell_angle_alpha  101.87118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.10126
_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 0.99545 0.16396 0.83604 1.00000
  Pm2 Pm 0.49545 0.83604 0.16396 1.00000
  Th1 Th 0.48220 0.92730 0.72578 1.00000
  Th2 Th 0.98220 0.72578 0.92730 1.00000
  Th3 Th 0.37764 0.40086 0.59914 1.00000
  Th4 Th 0.87764 0.59914 0.40086 1.00000
  Th5 Th 0.98220 0.07270 0.27422 1.00000
  Th6 Th 0.48220 0.27422 0.07270 1.00000
  Se1 Se 0.17741 0.69493 0.62882 1.00000
  Se2 Se 0.67741 0.62882 0.69493 1.00000
  Se3 Se 0.21209 0.44066 0.90732 1.00000
  Se4 Se 0.71209 0.90732 0.44066 1.00000
  Se5 Se 0.23626 0.00017 0.99983 1.00000
  Se6 Se 0.63261 0.24031 0.75969 1.00000
  Se7 Se 0.13261 0.75969 0.24031 1.00000
  Se8 Se 0.73626 0.99983 0.00017 1.00000
  Se9 Se 0.21209 0.09268 0.55934 1.00000
  Se10 Se 0.71209 0.55934 0.09268 1.00000
  Se11 Se 0.17741 0.37118 0.30507 1.00000
  Se12 Se 0.67741 0.30507 0.37118 1.00000
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