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Ba2InCoTe

Alexandria ALEX

Alex-ID: agm001609620 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2InCoTe
Alex-ID
agm001609620
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.32
ų
Cell a
5.7997
Å
Cell b
5.7997
Å
Cell c
4.9743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2InCoTe
Te
1.00 · 20.0%
Co
1.00 · 20.0%
Ba
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3705
eV/atom
Formation energy
-0.5077
eV/atom
Corrected total energy
-19.4193
eV
Raw total energy
-19.4193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5821
Total magnetisation
0.1158
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

BaTe BaIn Co

Computed at

2021-02-08 17:22:02

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: agm001609620).

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 agm001609620
data_agm001609620
_cell_length_a     5.79968
_cell_length_b     5.79968
_cell_length_c     4.97430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.31694
_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
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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