Ba3(TlCu)2

Alexandria ALEX

Alex-ID: agm009447121 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Ba3(TlCu)2

Alex-ID

agm009447121

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

914.95

Å³

Cell a

6.5571

Cell b

9.4687

Cell c

14.7366

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3(TlCu)2

12.00 · 42.9%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.1110

eV/atom

Formation energy

-0.1371

eV/atom

Corrected total energy

-79.1203

Raw total energy

-79.1203

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0102

DOS at Fermi level

21.5412

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3_1621_spg57

Decomposition

Ba2Tl BaTl Cu

Computed at

2024-07-01 20:36:08.769543

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: agm009447121).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009447121
data_agm009447121
_cell_length_a     6.55705
_cell_length_b     9.46868
_cell_length_c     14.73662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       914.94675
_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 0.64847 0.10589 0.59649 1.00000
  Ba2 Ba 0.35153 0.89411 0.09649 1.00000
  Ba3 Ba 0.35153 0.60589 0.90351 1.00000
  Ba4 Ba 0.64847 0.39411 0.40351 1.00000
  Ba5 Ba 0.35153 0.89411 0.40351 1.00000
  Ba6 Ba 0.64847 0.10589 0.90351 1.00000
  Ba7 Ba 0.64847 0.39411 0.09649 1.00000
  Ba8 Ba 0.35153 0.60589 0.59649 1.00000
  Ba9 Ba 0.83497 0.75420 0.75000 1.00000
  Ba10 Ba 0.16503 0.24580 0.25000 1.00000
  Ba11 Ba 0.16503 0.25420 0.75000 1.00000
  Ba12 Ba 0.83497 0.74580 0.25000 1.00000
  Tl1 Tl 0.84887 0.75000 0.50000 1.00000
  Tl2 Tl 0.15113 0.25000 0.00000 1.00000
  Tl3 Tl 0.15113 0.25000 0.50000 1.00000
  Tl4 Tl 0.84887 0.75000 0.00000 1.00000
  Tl5 Tl 0.31876 0.90358 0.75000 1.00000
  Tl6 Tl 0.68124 0.09642 0.25000 1.00000
  Tl7 Tl 0.68124 0.40358 0.75000 1.00000
  Tl8 Tl 0.31876 0.59642 0.25000 1.00000
  Cu1 Cu 0.10047 0.96669 0.58371 1.00000
  Cu2 Cu 0.89953 0.03331 0.08371 1.00000
  Cu3 Cu 0.89953 0.46669 0.91629 1.00000
  Cu4 Cu 0.10047 0.53331 0.41629 1.00000
  Cu5 Cu 0.89953 0.03331 0.41629 1.00000
  Cu6 Cu 0.10047 0.96669 0.91629 1.00000
  Cu7 Cu 0.10047 0.53331 0.08371 1.00000
  Cu8 Cu 0.89953 0.46669 0.58371 1.00000

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