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Pm3As2Cl

Alexandria ALEX

Alex-ID: agm005653389 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3As2Cl
Alex-ID
agm005653389
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.01
ų
Cell a
4.2764
Å
Cell b
7.2334
Å
Cell c
10.8292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3As2Cl
Pm
6.00 · 50.0%
As
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-1.4174
eV/atom
Corrected total energy
-66.6185
eV
Raw total energy
-66.6185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
8.9309
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Pm6As5Cl Pm2AsCl2 Pm

Computed at

2023-08-17 07:37:10.549538

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: agm005653389).

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 agm005653389
data_agm005653389
_cell_length_a     4.27639
_cell_length_b     7.23336
_cell_length_c     10.82924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.19364
_cell_volume       320.00760
_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 0.64887 0.29774 0.94340 1.00000
  Pm2 Pm 0.89971 0.79943 0.75000 1.00000
  Pm3 Pm 0.64887 0.29774 0.55660 1.00000
  Pm4 Pm 0.10029 0.20057 0.25000 1.00000
  Pm5 Pm 0.35113 0.70226 0.05660 1.00000
  Pm6 Pm 0.35113 0.70226 0.44340 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.74882 0.49763 0.25000 1.00000
  As4 As 0.25118 0.50237 0.75000 1.00000
  Cl1 Cl 0.47358 0.94715 0.25000 1.00000
  Cl2 Cl 0.52642 0.05285 0.75000 1.00000
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