Navigation

HEAS Data Platform · Materials Science Database

NaCe(TlCl4)2

Alexandria ALEX

Alex-ID: agm004914830 · Space group: P2/m (#10)

Basic Information

Formula
NaCe(TlCl4)2
Alex-ID
agm004914830
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
398.70
ų
Cell a
6.8062
Å
Cell b
6.5958
Å
Cell c
8.8860
Å
α angle
90.01
°
β angle
90.00
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe(TlCl4)2
Na
1.00 · 8.3%
Ce
1.00 · 8.3%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-1.8262
eV/atom
Corrected total energy
-43.9309
eV
Raw total energy
-43.9308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7897
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NaCeTlCl6 TlCl2

Computed at

2023-01-08 23:07:30.839889

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: agm004914830).

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 agm004914830
data_agm004914830
_cell_length_a     6.80618
_cell_length_b     6.59578
_cell_length_c     8.88600
_cell_angle_alpha  90.00593
_cell_angle_beta   89.99591
_cell_angle_gamma  91.85804
_cell_volume       398.70153
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.49999 0.50001 0.74051 1.00000
  Tl2 Tl 0.50001 0.49999 0.25949 1.00000
  Cl1 Cl 0.14722 0.78441 0.22313 1.00000
  Cl2 Cl 0.67993 0.76072 0.00000 1.00000
  Cl3 Cl 0.85278 0.21561 0.22312 1.00000
  Cl4 Cl 0.85278 0.21559 0.77687 1.00000
  Cl5 Cl 0.32007 0.23928 1.00000 1.00000
  Cl6 Cl 0.14722 0.78439 0.77688 1.00000
  Cl7 Cl 0.68037 0.71977 0.50000 1.00000
  Cl8 Cl 0.31963 0.28023 0.50000 1.00000
Get direct link