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Pm6AsP3Se2

Alexandria ALEX

Alex-ID: agm040643673 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm6AsP3Se2
Alex-ID
agm040643673
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.37
ų
Cell a
7.2143
Å
Cell b
7.2143
Å
Cell c
7.2533
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6AsP3Se2
Pm
6.00 · 50.0%
As
1.00 · 8.3%
P
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7256
eV/atom
Corrected total energy
-77.0808
eV
Raw total energy
-77.0808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.2613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Pm6AsP3Se2

Computed at

2025-01-19 02:41:49

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: agm040643673).

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 agm040643673
data_agm040643673
_cell_length_a     7.21430
_cell_length_b     7.21430
_cell_length_c     7.25326
_cell_angle_alpha  80.48162
_cell_angle_beta   99.51838
_cell_angle_gamma  59.95575
_cell_volume       308.36753
_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 0.41656 0.91193 0.76383 1.00000
  Pm2 Pm 0.24074 0.75926 0.23686 1.00000
  Pm3 Pm 0.58344 0.08807 0.23617 1.00000
  Pm4 Pm 0.08807 0.58344 0.76383 1.00000
  Pm5 Pm 0.75926 0.24074 0.76314 1.00000
  Pm6 Pm 0.91193 0.41656 0.23617 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.16763 0.16763 0.00000 1.00000
  P2 P 0.83237 0.83237 0.00000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33349 0.33349 0.50000 1.00000
  Se2 Se 0.66651 0.66651 0.50000 1.00000
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