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Ba3(InP2)2

Alexandria ALEX

Alex-ID: agm005642602 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(InP2)2
Alex-ID
agm005642602
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
592.88
ų
Cell a
8.3422
Å
Cell b
8.6661
Å
Cell c
9.2784
Å
α angle
117.84
°
β angle
91.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(InP2)2
Ba
6.00 · 33.3%
In
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.6432
eV/atom
Corrected total energy
-77.4721
eV
Raw total energy
-77.4721
eV

Electronic Structure

Indirect band gap
0.3128
eV
Direct band gap
0.3618
eV
DOS at Fermi level
0.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_706_spg15

Decomposition

Ba3(InP2)2

Computed at

2023-06-27 23:29:31.915357

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: agm005642602).

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 agm005642602
data_agm005642602
_cell_length_a     8.34216
_cell_length_b     8.66608
_cell_length_c     9.27839
_cell_angle_alpha  117.83996
_cell_angle_beta   91.48282
_cell_angle_gamma  90.00001
_cell_volume       592.87793
_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 0.12262 0.77496 0.74691 1.00000
  Ba2 Ba 0.37738 0.02805 0.25309 1.00000
  Ba3 Ba 0.87738 0.22504 0.25309 1.00000
  Ba4 Ba 0.62262 0.97195 0.74691 1.00000
  Ba5 Ba 0.75000 0.53060 1.00000 1.00000
  Ba6 Ba 0.25000 0.46940 0.00000 1.00000
  In1 In 0.52554 0.56508 0.35220 1.00000
  In2 In 0.97446 0.21289 0.64780 1.00000
  In3 In 0.47446 0.43492 0.64780 1.00000
  In4 In 0.02554 0.78711 0.35220 1.00000
  P1 P 0.47862 0.72041 0.89746 1.00000
  P2 P 0.02138 0.82295 0.10254 1.00000
  P3 P 0.52138 0.27959 0.10254 1.00000
  P4 P 0.97862 0.17705 0.89746 1.00000
  P5 P 0.82272 0.65262 0.45982 1.00000
  P6 P 0.67728 0.19280 0.54018 1.00000
  P7 P 0.17728 0.34738 0.54018 1.00000
  P8 P 0.32272 0.80720 0.45982 1.00000
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