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HEAS Data Platform · Materials Science Database

CaTlMoF6

Alexandria ALEX

Alex-ID: agm005072233 · Space group: P-31c (#163)

Basic Information

Formula
CaTlMoF6
Alex-ID
agm005072233
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
354.59
ų
Cell a
6.0019
Å
Cell b
6.0019
Å
Cell c
11.3661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlMoF6
Ca
2.00 · 11.1%
Tl
2.00 · 11.1%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-3.1418
eV/atom
Corrected total energy
-103.9979
eV
Raw total energy
-96.9359
eV

Electronic Structure

Indirect band gap
4.1699
eV
Direct band gap
4.2201
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

TlMoF4 CaF2

Computed at

2022-08-06 16:33:45.298662

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: agm005072233).

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 agm005072233
data_agm005072233
_cell_length_a     6.00193
_cell_length_b     6.00193
_cell_length_c     11.36605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       354.58644
_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 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.66667 0.33333 0.25000 1.00000
  Mo2 Mo 0.33333 0.66667 0.75000 1.00000
  F1 F 0.63951 0.61730 0.15139 1.00000
  F2 F 0.97779 0.36048 0.15139 1.00000
  F3 F 0.36049 0.97779 0.65139 1.00000
  F4 F 0.02221 0.63952 0.84861 1.00000
  F5 F 0.38270 0.36048 0.34861 1.00000
  F6 F 0.97779 0.61730 0.34861 1.00000
  F7 F 0.61730 0.97779 0.84861 1.00000
  F8 F 0.63951 0.02221 0.34861 1.00000
  F9 F 0.02221 0.38270 0.65139 1.00000
  F10 F 0.38270 0.02221 0.15139 1.00000
  F11 F 0.61730 0.63952 0.65139 1.00000
  F12 F 0.36049 0.38270 0.84861 1.00000
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