Navigation

HEAS Data Platform · Materials Science Database

ErPa2S3

Alexandria ALEX

Alex-ID: agm005690962 · Space group: C2/m (#12)

Basic Information

Formula
ErPa2S3
Alex-ID
agm005690962
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.18
ų
Cell a
6.6281
Å
Cell b
6.6280
Å
Cell c
6.9134
Å
α angle
99.21
°
β angle
99.21
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPa2S3
Er
2.00 · 16.7%
Pa
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-2.0366
eV/atom
Corrected total energy
-96.3248
eV
Raw total energy
-92.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.2837
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

ErPa2S3

Computed at

2023-08-25 04:17:47.973051

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: agm005690962).

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 agm005690962
data_agm005690962
_cell_length_a     6.62805
_cell_length_b     6.62805
_cell_length_c     6.91336
_cell_angle_alpha  99.20649
_cell_angle_beta   99.20654
_cell_angle_gamma  120.34225
_cell_volume       248.18055
_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 0.99988 0.00012 1.00000 1.00000
  Er2 Er 0.66678 0.33322 0.00000 1.00000
  Pa1 Pa 0.83334 0.16665 0.50000 1.00000
  Pa2 Pa 0.33333 0.66667 0.00000 1.00000
  Pa3 Pa 0.16617 0.83383 0.50000 1.00000
  Pa4 Pa 0.50051 0.49949 0.50000 1.00000
  S1 S 0.58863 0.92196 0.75698 1.00000
  S2 S 0.07803 0.41137 0.24302 1.00000
  S3 S 0.91580 0.58570 0.75643 1.00000
  S4 S 0.25237 0.24913 0.75643 1.00000
  S5 S 0.41430 0.08420 0.24357 1.00000
  S6 S 0.75087 0.74763 0.24357 1.00000
Get direct link