Navigation

HEAS Data Platform · Materials Science Database

ThCd2F8

Alexandria ALEX

Alex-ID: agm005942579 · Space group: Immm (#71)

Basic Information

Formula
ThCd2F8
Alex-ID
agm005942579
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.09
ų
Cell a
3.7867
Å
Cell b
6.2212
Å
Cell c
6.8649
Å
α angle
116.94
°
β angle
106.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCd2F8
F
8.00 · 72.7%
Th
1.00 · 9.1%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-3.2823
eV/atom
Corrected total energy
-56.7390
eV
Raw total energy
-56.7390
eV

Electronic Structure

Indirect band gap
3.5659
eV
Direct band gap
3.6491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

CdF2 ThF4

Computed at

2023-10-15 00:31:54.270167

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: agm005942579).

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 agm005942579
data_agm005942579
_cell_length_a     3.78666
_cell_length_b     6.22122
_cell_length_c     6.86493
_cell_angle_alpha  116.94309
_cell_angle_beta   106.00953
_cell_angle_gamma  90.00000
_cell_volume       137.09482
_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
  F1 F 0.66032 0.89183 0.32065 1.00000
  F2 F 0.33967 0.57118 0.67934 1.00000
  F3 F 0.12763 0.12763 0.25527 1.00000
  F4 F 0.00000 0.30074 0.00000 1.00000
  F5 F 0.87237 0.87237 0.74473 1.00000
  F6 F 0.66033 0.42882 0.32066 1.00000
  F7 F 0.33968 0.10817 0.67935 1.00000
  F8 F 1.00000 0.69926 1.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.17254 0.67254 0.34509 1.00000
  Cd2 Cd 0.82746 0.32746 0.65491 1.00000
Get direct link