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Ba3SbP

Alexandria ALEX

Alex-ID: agm005778042 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba3SbP
Alex-ID
agm005778042
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
821.94
ų
Cell a
9.5229
Å
Cell b
8.9891
Å
Cell c
9.7402
Å
α angle
90.00
°
β angle
80.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SbP
Ba
12.00 · 60.0%
Sb
4.00 · 20.0%
P
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.9877
eV/atom
Corrected total energy
-80.9560
eV
Raw total energy
-80.9560
eV

Electronic Structure

Indirect band gap
0.7632
eV
Direct band gap
0.7933
eV
DOS at Fermi level
-0.3649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4869_spg14

Decomposition

Ba6SbP3 Ba3Sb2

Computed at

2023-07-05 11:38:55.489767

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: agm005778042).

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 agm005778042
data_agm005778042
_cell_length_a     9.52291
_cell_length_b     8.98907
_cell_length_c     9.74017
_cell_angle_alpha  89.99996
_cell_angle_beta   80.33424
_cell_angle_gamma  89.99989
_cell_volume       821.94301
_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 0.42363 0.11402 0.76009 1.00000
  Ba2 Ba 0.57637 0.88598 0.23991 1.00000
  Ba3 Ba 0.07637 0.61402 0.23991 1.00000
  Ba4 Ba 0.92363 0.38598 0.76009 1.00000
  Ba5 Ba 0.51624 0.70551 0.87190 1.00000
  Ba6 Ba 0.48376 0.29449 0.12810 1.00000
  Ba7 Ba 0.98376 0.20551 0.12810 1.00000
  Ba8 Ba 0.01624 0.79449 0.87190 1.00000
  Ba9 Ba 0.78133 0.99450 0.54987 1.00000
  Ba10 Ba 0.21867 0.00550 0.45013 1.00000
  Ba11 Ba 0.71867 0.49450 0.45013 1.00000
  Ba12 Ba 0.28133 0.50550 0.54987 1.00000
  Sb1 Sb 0.73478 0.06547 0.90869 1.00000
  Sb2 Sb 0.26522 0.93453 0.09131 1.00000
  Sb3 Sb 0.76522 0.56547 0.09131 1.00000
  Sb4 Sb 0.23478 0.43453 0.90869 1.00000
  P1 P 0.49080 0.78280 0.56173 1.00000
  P2 P 0.50920 0.21720 0.43827 1.00000
  P3 P 0.00920 0.28280 0.43827 1.00000
  P4 P 0.99080 0.71720 0.56173 1.00000
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