Navigation

HEAS Data Platform · Materials Science Database

ErPa2Se5

Alexandria ALEX

Alex-ID: agm003477656 · Space group: I4/mcm (#140)

Basic Information

Formula
ErPa2Se5
Alex-ID
agm003477656
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
385.37
ų
Cell a
7.5996
Å
Cell b
7.5996
Å
Cell c
8.5675
Å
α angle
116.33
°
β angle
116.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPa2Se5
Er
2.00 · 12.5%
Pa
4.00 · 25.0%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-1.3832
eV/atom
Corrected total energy
-104.1581
eV
Raw total energy
-104.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2985
Total magnetisation
5.9583
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Pa2Se3 Er2Se3 PaSe2

Computed at

2022-02-23 03:11:09.556337

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: agm003477656).

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 agm003477656
data_agm003477656
_cell_length_a     7.59960
_cell_length_b     7.59960
_cell_length_c     8.56748
_cell_angle_alpha  116.32834
_cell_angle_beta   116.32834
_cell_angle_gamma  90.00000
_cell_volume       385.37376
_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 0.75000 0.75000 0.50000 1.00000
  Er2 Er 0.25000 0.25000 0.50000 1.00000
  Pa1 Pa 0.14755 0.35245 0.00000 1.00000
  Pa2 Pa 0.64755 0.14755 1.00000 1.00000
  Pa3 Pa 0.35245 0.85245 0.00000 1.00000
  Pa4 Pa 0.85245 0.64755 1.00000 1.00000
  Se1 Se 0.51184 0.69033 0.70217 1.00000
  Se2 Se 0.80967 0.98816 0.29783 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.19033 0.01184 0.70217 1.00000
  Se6 Se 0.69033 0.19033 0.70217 1.00000
  Se7 Se 0.01184 0.51184 0.70217 1.00000
  Se8 Se 0.30967 0.80967 0.29783 1.00000
  Se9 Se 0.98816 0.48816 0.29783 1.00000
  Se10 Se 0.48816 0.30967 0.29783 1.00000
Get direct link