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Ba3SbAs

Alexandria ALEX

Alex-ID: agm005745261 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba3SbAs
Alex-ID
agm005745261
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
847.87
ų
Cell a
9.5334
Å
Cell b
9.1408
Å
Cell c
9.8571
Å
α angle
90.00
°
β angle
80.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SbAs
Ba
12.00 · 60.0%
Sb
4.00 · 20.0%
As
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-1.0380
eV/atom
Corrected total energy
-78.9216
eV
Raw total energy
-78.9216
eV

Electronic Structure

Indirect band gap
0.5989
eV
Direct band gap
0.6228
eV
DOS at Fermi level
-0.4209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4869_spg14

Decomposition

Ba3SbAs

Computed at

2023-07-02 21:12:04.827348

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: agm005745261).

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 agm005745261
data_agm005745261
_cell_length_a     9.53337
_cell_length_b     9.14084
_cell_length_c     9.85712
_cell_angle_alpha  90.00012
_cell_angle_beta   80.77591
_cell_angle_gamma  89.99922
_cell_volume       847.87238
_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 0.41825 0.11606 0.76894 1.00000
  Ba2 Ba 0.58175 0.88394 0.23106 1.00000
  Ba3 Ba 0.08174 0.61607 0.23106 1.00000
  Ba4 Ba 0.91826 0.38393 0.76894 1.00000
  Ba5 Ba 0.51501 0.70463 0.87226 1.00000
  Ba6 Ba 0.48499 0.29537 0.12774 1.00000
  Ba7 Ba 0.98499 0.20463 0.12774 1.00000
  Ba8 Ba 0.01501 0.79537 0.87226 1.00000
  Ba9 Ba 0.77727 0.00257 0.55398 1.00000
  Ba10 Ba 0.22273 0.99743 0.44602 1.00000
  Ba11 Ba 0.72272 0.50257 0.44603 1.00000
  Ba12 Ba 0.27728 0.49743 0.55397 1.00000
  Sb1 Sb 0.73429 0.06522 0.91192 1.00000
  Sb2 Sb 0.26571 0.93478 0.08808 1.00000
  Sb3 Sb 0.76571 0.56521 0.08808 1.00000
  Sb4 Sb 0.23429 0.43479 0.91192 1.00000
  As1 As 0.48730 0.78246 0.55948 1.00000
  As2 As 0.51270 0.21754 0.44052 1.00000
  As3 As 0.01271 0.28247 0.44052 1.00000
  As4 As 0.98729 0.71753 0.55948 1.00000
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