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Ba2PaAs3

Alexandria ALEX

Alex-ID: agm005691202 · Space group: C2/m (#12)

Basic Information

Formula
Ba2PaAs3
Alex-ID
agm005691202
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.21
ų
Cell a
7.7548
Å
Cell b
7.7548
Å
Cell c
7.9479
Å
α angle
99.41
°
β angle
99.41
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaAs3
Ba
4.00 · 33.3%
Pa
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.1326
eV/atom
Corrected total energy
-68.1767
eV
Raw total energy
-68.1767
eV

Electronic Structure

Indirect band gap
0.7422
eV
Direct band gap
0.8600
eV
DOS at Fermi level
-0.1942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ba2PaAs3

Computed at

2023-08-07 04:32:19.392668

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: agm005691202).

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 agm005691202
data_agm005691202
_cell_length_a     7.75481
_cell_length_b     7.75481
_cell_length_c     7.94795
_cell_angle_alpha  99.40741
_cell_angle_beta   99.40750
_cell_angle_gamma  119.99449
_cell_volume       391.21339
_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
  Ba1 Ba 0.83335 0.16665 0.50000 1.00000
  Ba2 Ba 0.33333 0.66667 0.00000 1.00000
  Ba3 Ba 0.17295 0.82705 0.50000 1.00000
  Ba4 Ba 0.49374 0.50627 0.50000 1.00000
  Pa1 Pa 0.00110 0.99890 1.00000 1.00000
  Pa2 Pa 0.66557 0.33443 0.00000 1.00000
  As1 As 0.63432 0.96765 0.79374 1.00000
  As2 As 0.03235 0.36568 0.20626 1.00000
  As3 As 0.89270 0.59617 0.79119 1.00000
  As4 As 0.26282 0.22603 0.79118 1.00000
  As5 As 0.40384 0.10730 0.20881 1.00000
  As6 As 0.77397 0.73718 0.20882 1.00000
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