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MnTlF4

Alexandria ALEX

Alex-ID: agm005779459 · Space group: P-1 (#2)

Basic Information

Formula
MnTlF4
Alex-ID
agm005779459
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.34
ų
Cell a
6.4050
Å
Cell b
7.6402
Å
Cell c
6.5909
Å
α angle
56.46
°
β angle
77.46
°
γ angle
64.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlF4
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.5816
eV/atom
Corrected total energy
-65.4157
eV
Raw total energy
-62.0540
eV

Electronic Structure

Indirect band gap
1.8673
eV
Direct band gap
1.9240
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9855
μB

Additional Information

Prototype ID

ABC4_1454_spg15

Decomposition

MnTlF4

Computed at

2023-07-28 08:12:57.873159

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: agm005779459).

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 agm005779459
data_agm005779459
_cell_length_a     6.40497
_cell_length_b     7.64021
_cell_length_c     6.59087
_cell_angle_alpha  56.45902
_cell_angle_beta   77.46306
_cell_angle_gamma  64.40226
_cell_volume       242.33690
_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 0.25158 0.00259 0.98745 1.00000
  Mn2 Mn 0.74842 0.99741 0.01255 1.00000
  Tl1 Tl 0.76107 0.36256 0.28004 1.00000
  Tl2 Tl 0.23893 0.63744 0.71996 1.00000
  F1 F 0.60838 0.26912 0.01001 1.00000
  F2 F 0.02214 0.10951 0.75823 1.00000
  F3 F 0.88950 0.72599 0.01375 1.00000
  F4 F 0.52896 0.12048 0.76354 1.00000
  F5 F 0.47104 0.87952 0.23646 1.00000
  F6 F 0.11050 0.27401 0.98625 1.00000
  F7 F 0.97786 0.89049 0.24177 1.00000
  F8 F 0.39162 0.73088 0.98999 1.00000
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