Navigation

HEAS Data Platform · Materials Science Database

Zr3TlC

Alexandria ALEX

Alex-ID: agm003708366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr3TlC
Alex-ID
agm003708366
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.51
ų
Cell a
3.4379
Å
Cell b
6.3293
Å
Cell c
9.3362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3TlC
Zr
6.00 · 60.0%
Tl
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.4803
eV/atom
Corrected total energy
-79.2720
eV
Raw total energy
-79.2720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.9481
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Zr2TlC Zr

Computed at

2022-04-15 13:43:51.893422

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: agm003708366).

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 agm003708366
data_agm003708366
_cell_length_a     3.43793
_cell_length_b     6.32927
_cell_length_c     9.33618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.76434
_cell_volume       195.51034
_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
  Zr1 Zr 0.87806 0.75652 0.54001 1.00000
  Zr2 Zr 0.12194 0.24348 0.45999 1.00000
  Zr3 Zr 0.12194 0.24348 0.04001 1.00000
  Zr4 Zr 0.87806 0.75652 0.95999 1.00000
  Zr5 Zr 0.46597 0.93188 0.25000 1.00000
  Zr6 Zr 0.53403 0.06812 0.75000 1.00000
  Tl1 Tl 0.75433 0.50905 0.25000 1.00000
  Tl2 Tl 0.24567 0.49095 0.75000 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
Get direct link