Navigation

HEAS Data Platform · Materials Science Database

TlZn2C

Alexandria ALEX

Alex-ID: agm002805614 · Space group: Fd-3m (#227)

Basic Information

Formula
TlZn2C
Alex-ID
agm002805614
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
174.17
ų
Cell a
6.2884
Å
Cell b
6.2884
Å
Cell c
6.2586
Å
α angle
59.84
°
β angle
59.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn2C
C
2.00 · 25.0%
Tl
2.00 · 25.0%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5624
eV/atom
Formation energy
0.5624
eV/atom
Corrected total energy
-23.7940
eV
Raw total energy
-23.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Tl Zn C

Computed at

2016-12-14 01:07:04

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: agm002805614).

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 agm002805614
data_agm002805614
_cell_length_a     6.28842
_cell_length_b     6.28842
_cell_length_c     6.25863
_cell_angle_alpha  59.84243
_cell_angle_beta   59.84243
_cell_angle_gamma  90.00000
_cell_volume       174.16672
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.37559 0.12500 0.25000 1.00000
  Zn2 Zn 0.37441 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.62441 0.75000 1.00000
  Zn4 Zn 0.87500 0.62559 0.75000 1.00000
Get direct link