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BaVCuTe3

Alexandria ALEX

Alex-ID: agm002245437 · Space group: Cmcm (#63)

Basic Information

Formula
BaVCuTe3
Alex-ID
agm002245437
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.32
ų
Cell a
4.2804
Å
Cell b
7.6717
Å
Cell c
10.7283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVCuTe3
Te
6.00 · 50.0%
Ba
2.00 · 16.7%
Cu
2.00 · 16.7%
V
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.6668
eV/atom
Corrected total energy
-57.2545
eV
Raw total energy
-57.2545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.2586
Total magnetisation
4.0453
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

VCu3Te4 V5Te8 BaTe Cu

Computed at

2018-07-25 14:34:09

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: agm002245437).

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 agm002245437
data_agm002245437
_cell_length_a     4.28042
_cell_length_b     7.67170
_cell_length_c     10.72832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.19300
_cell_volume       338.32071
_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 0.37567 0.75156 0.95681 1.00000
  Te2 Te 0.92995 0.86274 0.25000 1.00000
  Te3 Te 0.62433 0.24844 0.45681 1.00000
  Te4 Te 0.62433 0.24844 0.04319 1.00000
  Te5 Te 0.37567 0.75156 0.54319 1.00000
  Te6 Te 0.07005 0.13726 0.75000 1.00000
  Ba1 Ba 0.23824 0.47720 0.25000 1.00000
  Ba2 Ba 0.76176 0.52280 0.75000 1.00000
  Cu1 Cu 0.46943 0.93396 0.75000 1.00000
  Cu2 Cu 0.53057 0.06604 0.25000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
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