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BaCuTeO5

Alexandria ALEX

Alex-ID: agm078633503 · Space group: Imma (#74)

Basic Information

Formula
BaCuTeO5
Alex-ID
agm078633503
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
230.19
ų
Cell a
7.0040
Å
Cell b
7.0040
Å
Cell c
7.0040
Å
α angle
128.45
°
β angle
116.24
°
γ angle
86.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuTeO5
Ba
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-1.8797
eV/atom
Corrected total energy
-98.1058
eV
Raw total energy
-91.0829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.4531
Total magnetisation
1.4382
μB

Additional Information

Prototype ID

ABCD5_95_spg74

Decomposition

CuO BaTeO4

Computed at

2025-01-09 21:37:05

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: agm078633503).

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 agm078633503
data_agm078633503
_cell_length_a     7.00396
_cell_length_b     7.00396
_cell_length_c     7.00396
_cell_angle_alpha  128.45435
_cell_angle_beta   116.24413
_cell_angle_gamma  86.32553
_cell_volume       230.18870
_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 0.84461 0.59461 0.25000 1.00000
  Ba2 Ba 0.15539 0.40539 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.55202 0.35474 0.67336 1.00000
  O2 O 0.18138 0.87866 0.82664 1.00000
  O3 O 0.44798 0.12134 0.80271 1.00000
  O4 O 0.81862 0.64526 0.69729 1.00000
  O5 O 0.18138 0.35474 0.30271 1.00000
  O6 O 0.55202 0.87866 0.19729 1.00000
  O7 O 0.81862 0.12134 0.17336 1.00000
  O8 O 0.44798 0.64526 0.32664 1.00000
  O9 O 0.16257 0.91257 0.25000 1.00000
  O10 O 0.83743 0.08743 0.75000 1.00000
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