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MnTl4Ni3F12

Alexandria ALEX

Alex-ID: agm043689840 · Space group: Im-3m (#229)

Basic Information

Formula
MnTl4Ni3F12
Alex-ID
agm043689840
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
293.25
ų
Cell a
7.2492
Å
Cell b
7.2492
Å
Cell c
7.2492
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl4Ni3F12
Mn
1.00 · 5.0%
Tl
4.00 · 20.0%
Ni
3.00 · 15.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.2100
eV/atom
Corrected total energy
-97.2320
eV
Raw total energy
-89.0592
eV

Electronic Structure

Indirect band gap
3.3368
eV
Direct band gap
3.4682
eV
DOS at Fermi level
0.0000
Total magnetisation
10.9532
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

Tl2Ni3F8 Tl2NiF4 MnTlF3

Computed at

2024-08-24 23:44:05.855299

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: agm043689840).

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 agm043689840
data_agm043689840
_cell_length_a     7.24918
_cell_length_b     7.24918
_cell_length_c     7.24918
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       293.25487
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  F1 F 0.25000 0.75000 0.50000 1.00000
  F2 F 0.74317 0.74317 0.00000 1.00000
  F3 F 0.25683 0.25683 0.00000 1.00000
  F4 F 0.75000 0.25000 0.50000 1.00000
  F5 F 0.25683 0.00000 0.25683 1.00000
  F6 F 0.74317 0.00000 0.74317 1.00000
  F7 F 0.25000 0.50000 0.75000 1.00000
  F8 F 0.75000 0.50000 0.25000 1.00000
  F9 F 0.50000 0.75000 0.25000 1.00000
  F10 F 0.00000 0.74317 0.74317 1.00000
  F11 F 0.50000 0.25000 0.75000 1.00000
  F12 F 0.00000 0.25683 0.25683 1.00000
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