Navigation

HEAS Data Platform · Materials Science Database

Pm5As4Cl

Alexandria ALEX

Alex-ID: agm006102787 · Space group: Immm (#71)

Basic Information

Formula
Pm5As4Cl
Alex-ID
agm006102787
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.78
ų
Cell a
4.2330
Å
Cell b
5.9438
Å
Cell c
11.1757
Å
α angle
105.42
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5As4Cl
Pm
5.00 · 50.0%
As
4.00 · 40.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.6167
eV/atom
Corrected total energy
-59.7716
eV
Raw total energy
-59.7716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
3.0365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Pm6As5Cl Pm2AsCl2 Pm

Computed at

2023-10-10 21:42:05

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: agm006102787).

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 agm006102787
data_agm006102787
_cell_length_a     4.23303
_cell_length_b     5.94381
_cell_length_c     11.17571
_cell_angle_alpha  105.42193
_cell_angle_beta   100.91690
_cell_angle_gamma  90.00000
_cell_volume       265.77741
_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 0.60852 0.10852 0.21704 1.00000
  Pm2 Pm 0.80056 0.30056 0.60112 1.00000
  Pm3 Pm 0.19944 0.69944 0.39888 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pm5 Pm 0.39148 0.89148 0.78296 1.00000
  As1 As 0.40226 0.40226 0.80453 1.00000
  As2 As 0.79967 0.79967 0.59933 1.00000
  As3 As 0.20033 0.20033 0.40067 1.00000
  As4 As 0.59774 0.59774 0.19547 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Get direct link