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Pa2CuSb

Alexandria ALEX

Alex-ID: agm003636469 · Space group: Imma (#74)

Basic Information

Formula
Pa2CuSb
Alex-ID
agm003636469
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
179.17
ų
Cell a
6.2458
Å
Cell b
6.3075
Å
Cell c
6.3075
Å
α angle
62.05
°
β angle
60.32
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CuSb
Pa
4.00 · 50.0%
Cu
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-55.2726
eV
Raw total energy
-55.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.2577
Total magnetisation
1.1906
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

Pa3Sb4 Pa3Sb Cu

Computed at

2022-04-14 09:16:52.882704

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: agm003636469).

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 agm003636469
data_agm003636469
_cell_length_a     6.24580
_cell_length_b     6.30751
_cell_length_c     6.30751
_cell_angle_alpha  62.05494
_cell_angle_beta   60.32311
_cell_angle_gamma  60.32311
_cell_volume       179.16561
_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
  Pa1 Pa 0.22454 0.27546 0.77546 1.00000
  Pa2 Pa 0.27546 0.72454 0.22454 1.00000
  Pa3 Pa 0.77546 0.72454 0.22454 1.00000
  Pa4 Pa 0.72454 0.27546 0.77546 1.00000
  Cu1 Cu 0.75000 0.22090 0.27910 1.00000
  Cu2 Cu 0.25000 0.77910 0.72090 1.00000
  Sb1 Sb 0.25000 0.20098 0.29902 1.00000
  Sb2 Sb 0.75000 0.79902 0.70098 1.00000
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