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Pm4As2PS

Alexandria ALEX

Alex-ID: agm004828166 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm4As2PS
Alex-ID
agm004828166
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
204.20
ų
Cell a
4.1676
Å
Cell b
7.2040
Å
Cell c
7.2119
Å
α angle
70.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4As2PS
Pm
4.00 · 50.0%
As
2.00 · 25.0%
P
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.7852
eV/atom
Corrected total energy
-52.1203
eV
Raw total energy
-51.4568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm4As3S Pm3P2S Pm6As5S

Computed at

2022-07-19 09:01:28.105117

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: agm004828166).

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 agm004828166
data_agm004828166
_cell_length_a     4.16760
_cell_length_b     7.20402
_cell_length_c     7.21188
_cell_angle_alpha  70.57640
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       204.20215
_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 0.74718 0.74778 1.00000
  Pm2 Pm 1.00000 0.25282 0.25222 1.00000
  Pm3 Pm 0.50000 0.74484 0.25431 1.00000
  Pm4 Pm 0.50000 0.25517 0.74569 1.00000
  As1 As 0.00000 0.00000 1.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
  S1 S 0.50000 0.50000 1.00000 1.00000
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