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Er(PaSe2)4

Alexandria ALEX

Alex-ID: agm097980888 · Space group: P-3m1 (#164)

Basic Information

Formula
Er(PaSe2)4
Alex-ID
agm097980888
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
391.04
ų
Cell a
8.0491
Å
Cell b
8.0491
Å
Cell c
6.9694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PaSe2)4
Er
1.00 · 7.7%
Pa
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-1.3303
eV/atom
Corrected total energy
-87.7763
eV
Raw total energy
-87.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.3731
Total magnetisation
5.7662
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Pa2Se3 Er2Se3 PaSe2

Computed at

2025-06-18 18:02:52

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: agm097980888).

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 agm097980888
data_agm097980888
_cell_length_a     8.04908
_cell_length_b     8.04908
_cell_length_c     6.96938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.03642
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.16596 0.33191 0.24716 1.00000
  Se2 Se 0.16596 0.83404 0.24716 1.00000
  Se3 Se 0.66667 0.33333 0.26611 1.00000
  Se4 Se 0.66809 0.83404 0.24716 1.00000
  Se5 Se 0.33191 0.16596 0.75284 1.00000
  Se6 Se 0.33333 0.66667 0.73389 1.00000
  Se7 Se 0.83404 0.16596 0.75284 1.00000
  Se8 Se 0.83404 0.66809 0.75284 1.00000
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