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Pm2(ErSe2)3

Alexandria ALEX

Alex-ID: agm005602162 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(ErSe2)3
Alex-ID
agm005602162
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.43
ų
Cell a
7.0851
Å
Cell b
7.0584
Å
Cell c
7.1157
Å
α angle
80.44
°
β angle
70.67
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(ErSe2)3
Pm
2.00 · 18.2%
Er
3.00 · 27.3%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8575
eV/atom
Corrected total energy
-64.5662
eV
Raw total energy
-64.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pm2(ErSe2)3

Computed at

2023-06-12 22:51:45.588875

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: agm005602162).

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 agm005602162
data_agm005602162
_cell_length_a     7.08512
_cell_length_b     7.05842
_cell_length_c     7.11565
_cell_angle_alpha  80.43629
_cell_angle_beta   70.66832
_cell_angle_gamma  59.87477
_cell_volume       290.43368
_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 0.16491 0.67019 0.50000 1.00000
  Pm2 Pm 0.83509 0.32981 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33393 0.33215 0.00000 1.00000
  Er3 Er 0.66607 0.66785 1.00000 1.00000
  Se1 Se 0.41387 0.67289 0.75921 1.00000
  Se2 Se 0.73980 1.00000 0.75624 1.00000
  Se3 Se 0.08677 0.32711 0.75921 1.00000
  Se4 Se 0.26020 0.00000 0.24376 1.00000
  Se5 Se 0.58613 0.32711 0.24078 1.00000
  Se6 Se 0.91323 0.67289 0.24078 1.00000
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