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Pm3SbAs2

Alexandria ALEX

Alex-ID: agm005653039 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3SbAs2
Alex-ID
agm005653039
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
348.75
ų
Cell a
4.8502
Å
Cell b
7.4752
Å
Cell c
10.1690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SbAs2
Pm
6.00 · 50.0%
Sb
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4485
eV/atom
Formation energy
-0.9656
eV/atom
Corrected total energy
-66.9336
eV
Raw total energy
-66.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
4.5029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

PmSb PmAs

Computed at

2023-08-07 04:30:47.377438

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: agm005653039).

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 agm005653039
data_agm005653039
_cell_length_a     4.85017
_cell_length_b     7.47523
_cell_length_c     10.16904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.93021
_cell_volume       348.74974
_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 0.62471 0.24942 0.05705 1.00000
  Pm2 Pm 0.10790 0.21580 0.75000 1.00000
  Pm3 Pm 0.62471 0.24942 0.44295 1.00000
  Pm4 Pm 0.89210 0.78420 0.25000 1.00000
  Pm5 Pm 0.37529 0.75058 0.94295 1.00000
  Pm6 Pm 0.37529 0.75058 0.55705 1.00000
  Sb1 Sb 0.22720 0.45440 0.25000 1.00000
  Sb2 Sb 0.77280 0.54560 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.48320 0.96640 0.25000 1.00000
  As4 As 0.51680 0.03360 0.75000 1.00000
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