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Pm3TmSe4

Alexandria ALEX

Alex-ID: agm047720567 · Space group: P2/c (#13)

Basic Information

Formula
Pm3TmSe4
Alex-ID
agm047720567
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
405.49
ų
Cell a
7.2432
Å
Cell b
8.2793
Å
Cell c
7.1613
Å
α angle
90.00
°
β angle
109.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TmSe4
Pm
6.00 · 37.5%
Tm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.7896
eV/atom
Corrected total energy
-94.0048
eV
Raw total energy
-94.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.4560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Pm3TmSe4

Computed at

2025-02-12 22:56:14

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: agm047720567).

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 agm047720567
data_agm047720567
_cell_length_a     7.24320
_cell_length_b     8.27931
_cell_length_c     7.16133
_cell_angle_alpha  90.00000
_cell_angle_beta   109.23144
_cell_angle_gamma  90.00000
_cell_volume       405.49000
_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 0.62263 0.25000 1.00000
  Pm2 Pm 0.50000 0.37737 0.75000 1.00000
  Pm3 Pm 0.00000 0.37907 0.25000 1.00000
  Pm4 Pm 0.00000 0.87248 0.25000 1.00000
  Pm5 Pm 0.00000 0.62093 0.75000 1.00000
  Pm6 Pm 0.00000 0.12752 0.75000 1.00000
  Tm1 Tm 0.50000 0.12727 0.25000 1.00000
  Tm2 Tm 0.50000 0.87273 0.75000 1.00000
  Se1 Se 0.74378 0.36807 0.49307 1.00000
  Se2 Se 0.73790 0.11893 0.00066 1.00000
  Se3 Se 0.74378 0.63193 0.99307 1.00000
  Se4 Se 0.73790 0.88107 0.50066 1.00000
  Se5 Se 0.26210 0.11893 0.49934 1.00000
  Se6 Se 0.25622 0.36807 0.00693 1.00000
  Se7 Se 0.26210 0.88107 0.99934 1.00000
  Se8 Se 0.25622 0.63193 0.50693 1.00000
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