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Er(PaSe3)2

Alexandria ALEX

Alex-ID: agm005756969 · Space group: C2/m (#12)

Basic Information

Formula
Er(PaSe3)2
Alex-ID
agm005756969
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.03
ų
Cell a
4.1663
Å
Cell b
8.4435
Å
Cell c
9.3025
Å
α angle
103.95
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PaSe3)2
Er
1.00 · 11.1%
Pa
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.4703
eV/atom
Corrected total energy
-57.7366
eV
Raw total energy
-57.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.6966
Total magnetisation
1.0723
μB

Additional Information

Prototype ID

AB2C6_2189_spg12

Decomposition

ErPaSe4 PaSe2

Computed at

2023-07-09 13:24:51.941190

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: agm005756969).

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 agm005756969
data_agm005756969
_cell_length_a     4.16630
_cell_length_b     8.44354
_cell_length_c     9.30249
_cell_angle_alpha  103.94519
_cell_angle_beta   102.94023
_cell_angle_gamma  90.00001
_cell_volume       309.03143
_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
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.83624 0.67482 0.67248 1.00000
  Pa2 Pa 0.16376 0.32518 0.32752 1.00000
  Se1 Se 0.33681 0.90040 0.67362 1.00000
  Se2 Se 0.00745 0.23498 0.01491 1.00000
  Se3 Se 0.67335 0.56085 0.34670 1.00000
  Se4 Se 0.99255 0.76502 0.98509 1.00000
  Se5 Se 0.66319 0.09960 0.32638 1.00000
  Se6 Se 0.32665 0.43915 0.65330 1.00000
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