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BaTi2Cu

Alexandria ALEX

Alex-ID: agm002897243 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaTi2Cu
Alex-ID
agm002897243
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
218.15
ų
Cell a
4.6508
Å
Cell b
4.6508
Å
Cell c
10.6082
Å
α angle
77.34
°
β angle
77.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTi2Cu
Ba
2.00 · 25.0%
Cu
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8846
eV/atom
Formation energy
0.8112
eV/atom
Corrected total energy
-37.2553
eV
Raw total energy
-37.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.5473
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti2Cu Ba

Computed at

2016-12-17 06:59:07

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: agm002897243).

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 agm002897243
data_agm002897243
_cell_length_a     4.65075
_cell_length_b     4.65075
_cell_length_c     10.60817
_cell_angle_alpha  77.33759
_cell_angle_beta   77.33759
_cell_angle_gamma  90.00000
_cell_volume       218.14552
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.37493 0.12500 0.25000 1.00000
  Ti2 Ti 0.37507 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.62507 0.75000 1.00000
  Ti4 Ti 0.87500 0.62493 0.75000 1.00000
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