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PmTm2Se3

Alexandria ALEX

Alex-ID: agm005647583 · Space group: Immm (#71)

Basic Information

Formula
PmTm2Se3
Alex-ID
agm005647583
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.03
ų
Cell a
4.0621
Å
Cell b
5.7590
Å
Cell c
7.0939
Å
α angle
113.95
°
β angle
106.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm2Se3
Pm
1.00 · 16.7%
Tm
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.7115
eV/atom
Corrected total energy
-34.4347
eV
Raw total energy
-34.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

PmTmSe2 TmSe

Computed at

2023-08-24 21:08:23.589043

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: agm005647583).

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 agm005647583
data_agm005647583
_cell_length_a     4.06206
_cell_length_b     5.75899
_cell_length_c     7.09393
_cell_angle_alpha  113.94815
_cell_angle_beta   106.63689
_cell_angle_gamma  90.00001
_cell_volume       144.03046
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.84071 0.84071 0.18142 1.00000
  Tm2 Tm 0.15929 0.15929 0.81858 1.00000
  Se1 Se 0.82212 0.32212 0.14424 1.00000
  Se2 Se 0.17788 0.67788 0.85576 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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