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Ba2TlCd5

Alexandria ALEX

Alex-ID: agm005990741 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2TlCd5
Alex-ID
agm005990741
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
501.45
ų
Cell a
5.1430
Å
Cell b
9.6949
Å
Cell c
10.4305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlCd5
Ba
4.00 · 25.0%
Tl
2.00 · 12.5%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-26.2220
eV
Raw total energy
-26.2220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ba2Tl3Cd BaTlCd Ba3Cd11

Computed at

2023-08-21 21:48:55

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: agm005990741).

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 agm005990741
data_agm005990741
_cell_length_a     5.14305
_cell_length_b     9.69487
_cell_length_c     10.43050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.38156
_cell_volume       501.44838
_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 0.79809 0.59617 0.75000 1.00000
  Ba2 Ba 0.20191 0.40383 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.44283 0.88566 0.75000 1.00000
  Tl2 Tl 0.55717 0.11434 0.25000 1.00000
  Cd1 Cd 0.18609 0.37219 0.89164 1.00000
  Cd2 Cd 0.81391 0.62781 0.10836 1.00000
  Cd3 Cd 0.18609 0.37219 0.60836 1.00000
  Cd4 Cd 0.81391 0.62781 0.39164 1.00000
  Cd5 Cd 0.34641 0.69282 0.98164 1.00000
  Cd6 Cd 0.65359 0.30718 0.01836 1.00000
  Cd7 Cd 0.34641 0.69282 0.51836 1.00000
  Cd8 Cd 0.65359 0.30718 0.48164 1.00000
  Cd9 Cd 0.60106 0.20211 0.75000 1.00000
  Cd10 Cd 0.39894 0.79789 0.25000 1.00000
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