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Ca4TlZn

Alexandria ALEX

Alex-ID: agm070187652 · Space group: C2/m (#12)

Basic Information

Formula
Ca4TlZn
Alex-ID
agm070187652
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.32
ų
Cell a
7.1085
Å
Cell b
7.1085
Å
Cell c
7.6754
Å
α angle
74.40
°
β angle
105.60
°
γ angle
148.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TlZn
Ca
4.00 · 66.7%
Tl
1.00 · 16.7%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-13.1486
eV
Raw total energy
-13.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

Ca5TlZn2 Ca5Zn3 Ca8Tl3

Computed at

2025-04-15 23:36:48

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: agm070187652).

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 agm070187652
data_agm070187652
_cell_length_a     7.10852
_cell_length_b     7.10852
_cell_length_c     7.67536
_cell_angle_alpha  74.39829
_cell_angle_beta   105.60171
_cell_angle_gamma  148.90888
_cell_volume       192.32056
_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
  Ca1 Ca 0.36232 0.63768 0.67391 1.00000
  Ca2 Ca 0.36078 0.63922 0.18751 1.00000
  Ca3 Ca 0.63768 0.36232 0.32609 1.00000
  Ca4 Ca 0.63922 0.36078 0.81249 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
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