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HEAS Data Platform · Materials Science Database

Tl12Ge3F5

Alexandria ALEX

Alex-ID: agm001817543 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl12Ge3F5
Alex-ID
agm001817543
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,333.98
ų
Cell a
14.4735
Å
Cell b
14.4735
Å
Cell c
14.4735
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Ge3F5
Ge
12.00 · 15.0%
F
20.00 · 25.0%
Tl
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
-0.7523
eV/atom
Corrected total energy
-257.5830
eV
Raw total energy
-257.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Tl Ge TlF

Computed at

2021-07-23 14:06:10.366925

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: agm001817543).

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 agm001817543
data_agm001817543
_cell_length_a     14.47349
_cell_length_b     14.47349
_cell_length_c     14.47349
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2333.98484
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  F1 F 0.12500 0.37500 0.25000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.37500 0.25000 0.12500 1.00000
  F5 F 0.50000 0.00000 0.50000 1.00000
  F6 F 0.50000 0.50000 0.00000 1.00000
  F7 F 0.12500 0.75000 0.37500 1.00000
  F8 F 0.75000 0.12500 0.87500 1.00000
  F9 F 0.75000 0.62500 0.37500 1.00000
  F10 F 0.37500 0.12500 0.75000 1.00000
  F11 F 0.62500 0.87500 0.25000 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.50000 0.00000 0.00000 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.25000 0.37500 0.62500 1.00000
  F16 F 0.25000 0.87500 0.12500 1.00000
  F17 F 0.00000 0.50000 0.50000 1.00000
  F18 F 0.87500 0.25000 0.62500 1.00000
  F19 F 0.62500 0.75000 0.87500 1.00000
  F20 F 0.87500 0.62500 0.75000 1.00000
  Tl1 Tl 0.71376 0.12777 0.03819 1.00000
  Tl2 Tl 0.32443 0.53819 0.41042 1.00000
  Tl3 Tl 0.96181 0.37223 0.28624 1.00000
  Tl4 Tl 0.53819 0.21376 0.12777 1.00000
  Tl5 Tl 0.58599 0.71376 0.67557 1.00000
  Tl6 Tl 0.96181 0.58958 0.17557 1.00000
  Tl7 Tl 0.32443 0.78624 0.41401 1.00000
  Tl8 Tl 0.08958 0.91401 0.12777 1.00000
  Tl9 Tl 0.58958 0.96181 0.67557 1.00000
  Tl10 Tl 0.71376 0.58599 0.17557 1.00000
  Tl11 Tl 0.78624 0.46181 0.37223 1.00000
  Tl12 Tl 0.82443 0.91042 0.03819 1.00000
  Tl13 Tl 0.12777 0.71376 0.53819 1.00000
  Tl14 Tl 0.37223 0.41042 0.08599 1.00000
  Tl15 Tl 0.08599 0.91042 0.37223 1.00000
  Tl16 Tl 0.41401 0.12777 0.58958 1.00000
  Tl17 Tl 0.08599 0.17557 0.21376 1.00000
  Tl18 Tl 0.46181 0.67557 0.08958 1.00000
  Tl19 Tl 0.82443 0.91401 0.28624 1.00000
  Tl20 Tl 0.12777 0.41401 0.08958 1.00000
  Tl21 Tl 0.37223 0.96181 0.78624 1.00000
  Tl22 Tl 0.58958 0.62777 0.41401 1.00000
  Tl23 Tl 0.91042 0.82443 0.53819 1.00000
  Tl24 Tl 0.78624 0.32443 0.91401 1.00000
  Tl25 Tl 0.41042 0.37223 0.58599 1.00000
  Tl26 Tl 0.08958 0.17557 0.46181 1.00000
  Tl27 Tl 0.21376 0.67557 0.08599 1.00000
  Tl28 Tl 0.17557 0.08599 0.71376 1.00000
  Tl29 Tl 0.62777 0.03819 0.21376 1.00000
  Tl30 Tl 0.87223 0.58599 0.91042 1.00000
  Tl31 Tl 0.53819 0.32443 0.91042 1.00000
  Tl32 Tl 0.58599 0.87223 0.41042 1.00000
  Tl33 Tl 0.91401 0.82443 0.78624 1.00000
  Tl34 Tl 0.91401 0.08958 0.62777 1.00000
  Tl35 Tl 0.87223 0.28624 0.46181 1.00000
  Tl36 Tl 0.17557 0.08958 0.96181 1.00000
  Tl37 Tl 0.62777 0.58958 0.91401 1.00000
  Tl38 Tl 0.41042 0.03819 0.32443 1.00000
  Tl39 Tl 0.28624 0.41401 0.82443 1.00000
  Tl40 Tl 0.21376 0.53819 0.62777 1.00000
  Tl41 Tl 0.91042 0.08599 0.87223 1.00000
  Tl42 Tl 0.67557 0.21376 0.58599 1.00000
  Tl43 Tl 0.46181 0.78624 0.87223 1.00000
  Tl44 Tl 0.03819 0.41042 0.82443 1.00000
  Tl45 Tl 0.41401 0.28624 0.32443 1.00000
  Tl46 Tl 0.03819 0.62777 0.71376 1.00000
  Tl47 Tl 0.67557 0.46181 0.58958 1.00000
  Tl48 Tl 0.28624 0.87223 0.96181 1.00000
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