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HEAS Data Platform · Materials Science Database

Be3Tl2Ni2F12

Alexandria ALEX

Alex-ID: agm005268937 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Be3Tl2Ni2F12
Alex-ID
agm005268937
Elements
4
Sites
76
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,032.15
ų
Cell a
10.1060
Å
Cell b
10.1060
Å
Cell c
10.1060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Tl2Ni2F12
Be
12.00 · 15.8%
Tl
8.00 · 10.5%
Ni
8.00 · 10.5%
F
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.8149
eV/atom
Corrected total energy
-392.0379
eV
Raw total energy
-374.7259
eV

Electronic Structure

Indirect band gap
5.1897
eV
Direct band gap
5.2202
eV
DOS at Fermi level
0.0000
Total magnetisation
16.2049
μB

Additional Information

Prototype ID

A2B2C3D12_1_spg198

Decomposition

Be2TlF5 BeTlF3 NiF2

Computed at

2023-01-19 14:04:02.892747

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: agm005268937).

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 agm005268937
data_agm005268937
_cell_length_a     10.10605
_cell_length_b     10.10605
_cell_length_c     10.10605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1032.15336
_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
  Be1 Be 0.02145 0.20848 0.37588 1.00000
  Be2 Be 0.47855 0.79152 0.87588 1.00000
  Be3 Be 0.97855 0.70848 0.12412 1.00000
  Be4 Be 0.37588 0.02145 0.20848 1.00000
  Be5 Be 0.52145 0.29152 0.62412 1.00000
  Be6 Be 0.87588 0.47855 0.79152 1.00000
  Be7 Be 0.12412 0.97855 0.70848 1.00000
  Be8 Be 0.62412 0.52145 0.29152 1.00000
  Be9 Be 0.20848 0.37588 0.02145 1.00000
  Be10 Be 0.70848 0.12412 0.97855 1.00000
  Be11 Be 0.29152 0.62412 0.52145 1.00000
  Be12 Be 0.79152 0.87588 0.47855 1.00000
  Tl1 Tl 0.04517 0.04517 0.04517 1.00000
  Tl2 Tl 0.45483 0.95483 0.54517 1.00000
  Tl3 Tl 0.95483 0.54517 0.45483 1.00000
  Tl4 Tl 0.54517 0.45483 0.95483 1.00000
  Tl5 Tl 0.81651 0.81651 0.81651 1.00000
  Tl6 Tl 0.68349 0.18349 0.31651 1.00000
  Tl7 Tl 0.18349 0.31651 0.68349 1.00000
  Tl8 Tl 0.31651 0.68349 0.18349 1.00000
  Ni1 Ni 0.33498 0.33498 0.33498 1.00000
  Ni2 Ni 0.16502 0.66502 0.83498 1.00000
  Ni3 Ni 0.66502 0.83498 0.16502 1.00000
  Ni4 Ni 0.83498 0.16502 0.66502 1.00000
  Ni5 Ni 0.60247 0.60247 0.60247 1.00000
  Ni6 Ni 0.89753 0.39753 0.10247 1.00000
  Ni7 Ni 0.39753 0.10247 0.89753 1.00000
  Ni8 Ni 0.10247 0.89753 0.39753 1.00000
  F1 F 0.01183 0.06190 0.32804 1.00000
  F2 F 0.48817 0.93810 0.82804 1.00000
  F3 F 0.98817 0.56190 0.17196 1.00000
  F4 F 0.32804 0.01183 0.06190 1.00000
  F5 F 0.51183 0.43810 0.67196 1.00000
  F6 F 0.82804 0.48817 0.93810 1.00000
  F7 F 0.17196 0.98817 0.56190 1.00000
  F8 F 0.67196 0.51183 0.43810 1.00000
  F9 F 0.06190 0.32804 0.01183 1.00000
  F10 F 0.56190 0.17196 0.98817 1.00000
  F11 F 0.43810 0.67196 0.51183 1.00000
  F12 F 0.93810 0.82804 0.48817 1.00000
  F13 F 0.26927 0.49434 0.43901 1.00000
  F14 F 0.23073 0.50566 0.93901 1.00000
  F15 F 0.73073 0.99434 0.06099 1.00000
  F16 F 0.43901 0.26927 0.49434 1.00000
  F17 F 0.76927 0.00566 0.56099 1.00000
  F18 F 0.93901 0.23073 0.50566 1.00000
  F19 F 0.06099 0.73073 0.99434 1.00000
  F20 F 0.56099 0.76927 0.00566 1.00000
  F21 F 0.49434 0.43901 0.26927 1.00000
  F22 F 0.99434 0.06099 0.73073 1.00000
  F23 F 0.00566 0.56099 0.76927 1.00000
  F24 F 0.50566 0.93901 0.23073 1.00000
  F25 F 0.04619 0.79960 0.23057 1.00000
  F26 F 0.45381 0.20040 0.73057 1.00000
  F27 F 0.95381 0.29960 0.26943 1.00000
  F28 F 0.23057 0.04619 0.79960 1.00000
  F29 F 0.54619 0.70040 0.76943 1.00000
  F30 F 0.73057 0.45381 0.20040 1.00000
  F31 F 0.26943 0.95381 0.29960 1.00000
  F32 F 0.76943 0.54619 0.70040 1.00000
  F33 F 0.79960 0.23057 0.04619 1.00000
  F34 F 0.29960 0.26943 0.95381 1.00000
  F35 F 0.70040 0.76943 0.54619 1.00000
  F36 F 0.20040 0.73057 0.45381 1.00000
  F37 F 0.16749 0.24872 0.40187 1.00000
  F38 F 0.33251 0.75128 0.90187 1.00000
  F39 F 0.83251 0.74872 0.09813 1.00000
  F40 F 0.40187 0.16749 0.24872 1.00000
  F41 F 0.66749 0.25128 0.59813 1.00000
  F42 F 0.90187 0.33251 0.75128 1.00000
  F43 F 0.09813 0.83251 0.74872 1.00000
  F44 F 0.59813 0.66749 0.25128 1.00000
  F45 F 0.24872 0.40187 0.16749 1.00000
  F46 F 0.74872 0.09813 0.83251 1.00000
  F47 F 0.25128 0.59813 0.66749 1.00000
  F48 F 0.75128 0.90187 0.33251 1.00000
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