Navigation

HEAS Data Platform · Materials Science Database

Pm4AsSeS2

Alexandria ALEX

Alex-ID: agm036297002 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm4AsSeS2
Alex-ID
agm036297002
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.50
ų
Cell a
7.1615
Å
Cell b
7.1615
Å
Cell c
7.1615
Å
α angle
131.88
°
β angle
131.88
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AsSeS2
Pm
4.00 · 50.0%
As
1.00 · 12.5%
Se
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.0358
eV/atom
Corrected total energy
-51.6838
eV
Raw total energy
-50.3569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Pm2AsSe Pm4AsS3 Pm4SeS3

Computed at

2025-02-03 05:54:30

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: agm036297002).

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 agm036297002
data_agm036297002
_cell_length_a     7.16149
_cell_length_b     7.16149
_cell_length_c     7.16149
_cell_angle_alpha  131.88371
_cell_angle_beta   131.88371
_cell_angle_gamma  70.41275
_cell_volume       199.49850
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.74549 0.74549 0.00000 1.00000
  Pm4 Pm 0.25451 0.25451 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  S2 S 0.75000 0.25000 0.50000 1.00000
Get direct link