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Ba2AcPaAs4

Alexandria ALEX

Alex-ID: agm004839005 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba2AcPaAs4
Alex-ID
agm004839005
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
262.16
ų
Cell a
4.4798
Å
Cell b
7.7617
Å
Cell c
7.9704
Å
α angle
108.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AcPaAs4
Ba
2.00 · 25.0%
Ac
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.2094
eV/atom
Corrected total energy
-45.7256
eV
Raw total energy
-45.7256
eV

Electronic Structure

Indirect band gap
0.1223
eV
Direct band gap
0.3195
eV
DOS at Fermi level
-0.0198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba2PaAs3 AcAs

Computed at

2022-07-12 11:08:27.055533

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: agm004839005).

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 agm004839005
data_agm004839005
_cell_length_a     4.47981
_cell_length_b     7.76171
_cell_length_c     7.97039
_cell_angle_alpha  108.92375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.15905
_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 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.21316 0.20535 1.00000
  As2 As 0.50000 0.78684 0.79465 1.00000
  As3 As 0.00000 0.23318 0.78606 1.00000
  As4 As 0.00000 0.76682 0.21394 1.00000
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