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Ba4In2P

Alexandria ALEX

Alex-ID: agm005996901 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4In2P
Alex-ID
agm005996901
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
271.06
ų
Cell a
5.4665
Å
Cell b
5.4681
Å
Cell c
9.8580
Å
α angle
106.10
°
β angle
106.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4In2P
Ba
4.00 · 57.1%
In
2.00 · 28.6%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.5063
eV/atom
Corrected total energy
-22.1844
eV
Raw total energy
-22.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

BaIn Ba2In Ba3P2

Computed at

2023-10-14 16:43:10

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: agm005996901).

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 agm005996901
data_agm005996901
_cell_length_a     5.46645
_cell_length_b     5.46811
_cell_length_c     9.85797
_cell_angle_alpha  106.10358
_cell_angle_beta   106.09678
_cell_angle_gamma  90.00000
_cell_volume       271.05912
_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 0.11085 0.61064 0.22169 1.00000
  Ba2 Ba 0.88915 0.38936 0.77831 1.00000
  Ba3 Ba 0.38914 0.88855 0.77827 1.00000
  Ba4 Ba 0.61086 0.11145 0.22173 1.00000
  In1 In 0.25493 0.25405 0.50985 1.00000
  In2 In 0.74507 0.74595 0.49015 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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