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Ba2CuTe2F

Alexandria ALEX

Alex-ID: agm005240237 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2CuTe2F
Alex-ID
agm005240237
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
243.83
ų
Cell a
3.8605
Å
Cell b
3.8605
Å
Cell c
16.3605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuTe2F
Ba
2.00 · 33.3%
Cu
1.00 · 16.7%
Te
2.00 · 33.3%
F
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1919
eV/atom
Formation energy
-0.7555
eV/atom
Corrected total energy
-20.2424
eV
Raw total energy
-20.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.0746
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_137_spg123

Decomposition

BaTe CuTe BaF2 Cu

Computed at

2023-04-20 20:53:32.064284

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: agm005240237).

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 agm005240237
data_agm005240237
_cell_length_a     3.86049
_cell_length_b     3.86049
_cell_length_c     16.36048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.82627
_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 0.50000 0.50000 0.64978 1.00000
  Ba2 Ba 0.50000 0.50000 0.35022 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.14755 1.00000
  Te2 Te 0.50000 0.50000 0.85245 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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