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MnTlF3

Alexandria ALEX

Alex-ID: agm003063243 · Space group: P-1 (#2)

Basic Information

Formula
MnTlF3
Alex-ID
agm003063243
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.04
ų
Cell a
8.9213
Å
Cell b
5.9846
Å
Cell c
4.2528
Å
α angle
68.35
°
β angle
76.32
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlF3
Tl
2.00 · 20.0%
Mn
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-2.5810
eV/atom
Corrected total energy
-57.4051
eV
Raw total energy
-54.0434
eV

Electronic Structure

Indirect band gap
2.9545
eV
Direct band gap
3.0461
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC3_1326_spg12

Decomposition

MnTlF3

Computed at

2015-09-28 17:23:31

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: agm003063243).

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 agm003063243
data_agm003063243
_cell_length_a     8.92127
_cell_length_b     5.98455
_cell_length_c     4.25281
_cell_angle_alpha  68.35004
_cell_angle_beta   76.31573
_cell_angle_gamma  110.66296
_cell_volume       179.04478
_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
  Tl1 Tl 0.24934 0.89018 0.11313 1.00000
  Tl2 Tl 0.01039 0.18433 0.57107 1.00000
  Mn1 Mn 0.71121 0.38473 0.12941 1.00000
  Mn2 Mn 0.54857 0.68960 0.55463 1.00000
  F1 F 0.58864 0.65513 0.05241 1.00000
  F2 F 0.28841 0.37318 0.84473 1.00000
  F3 F 0.97137 0.70138 0.83955 1.00000
  F4 F 0.67125 0.41934 0.63158 1.00000
  F5 F 0.46588 0.99919 0.44730 1.00000
  F6 F 0.79391 0.07523 0.23695 1.00000
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