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MgTlMoF6

Alexandria ALEX

Alex-ID: agm065044112 · Space group: Imma (#74)

Basic Information

Formula
MgTlMoF6
Alex-ID
agm065044112
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
316.04
ų
Cell a
7.6441
Å
Cell b
7.6441
Å
Cell c
7.6441
Å
α angle
121.26
°
β angle
118.56
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlMoF6
Mg
2.00 · 11.1%
Tl
2.00 · 11.1%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-3.0307
eV/atom
Corrected total energy
-101.1832
eV
Raw total energy
-94.1212
eV

Electronic Structure

Indirect band gap
3.0310
eV
Direct band gap
3.0353
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

TlMoF4 MgF2

Computed at

2024-12-10 18:52:25

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: agm065044112).

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 agm065044112
data_agm065044112
_cell_length_a     7.64406
_cell_length_b     7.64406
_cell_length_c     7.64406
_cell_angle_alpha  121.25985
_cell_angle_beta   118.56326
_cell_angle_gamma  90.16908
_cell_volume       316.03538
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.79249 0.04249 0.75000 1.00000
  Tl2 Tl 0.20751 0.95751 0.25000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  F1 F 0.44860 0.19860 0.25000 1.00000
  F2 F 0.82750 0.57750 0.25000 1.00000
  F3 F 0.81232 0.17254 0.22050 1.00000
  F4 F 0.45204 0.59182 0.27950 1.00000
  F5 F 0.45204 0.17254 0.86021 1.00000
  F6 F 0.81232 0.59182 0.63979 1.00000
  F7 F 0.55140 0.80140 0.75000 1.00000
  F8 F 0.17250 0.42250 0.75000 1.00000
  F9 F 0.18768 0.82746 0.77950 1.00000
  F10 F 0.54796 0.40818 0.72050 1.00000
  F11 F 0.54796 0.82746 0.13979 1.00000
  F12 F 0.18768 0.40818 0.36021 1.00000
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