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MnTlVF6

Alexandria ALEX

Alex-ID: agm005072263 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
MnTlVF6
Alex-ID
agm005072263
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
161.92
ų
Cell a
5.5795
Å
Cell b
5.5921
Å
Cell c
5.9983
Å
α angle
90.03
°
β angle
90.01
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlVF6
Mn
1.00 · 11.1%
Tl
1.00 · 11.1%
V
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.8974
eV/atom
Corrected total energy
-55.2540
eV
Raw total energy
-51.8911
eV

Electronic Structure

Indirect band gap
2.2542
eV
Direct band gap
2.3255
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

MnTlVF6

Computed at

2022-12-15 11:57:14.210292

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: agm005072263).

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 agm005072263
data_agm005072263
_cell_length_a     5.57952
_cell_length_b     5.59214
_cell_length_c     5.99834
_cell_angle_alpha  90.03136
_cell_angle_beta   90.00917
_cell_angle_gamma  59.89988
_cell_volume       161.91892
_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
  Mn1 Mn 0.33386 0.33316 0.49999 1.00000
  Tl1 Tl 0.00002 0.00002 0.99998 1.00000
  V1 V 0.66646 0.66674 0.49999 1.00000
  F1 F 0.97771 0.38517 0.31703 1.00000
  F2 F 0.38501 0.97797 0.68281 1.00000
  F3 F 0.63691 0.38600 0.68326 1.00000
  F4 F 0.97751 0.63710 0.68303 1.00000
  F5 F 0.38523 0.63691 0.31710 1.00000
  F6 F 0.63704 0.97699 0.31673 1.00000
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