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BeTcF6

Alexandria ALEX

Alex-ID: agm071069095 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
BeTcF6
Alex-ID
agm071069095
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
540.48
ų
Cell a
8.1456
Å
Cell b
8.1456
Å
Cell c
8.1456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTcF6
Be
4.00 · 12.5%
Tc
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-2.6964
eV/atom
Corrected total energy
-176.7457
eV
Raw total energy
-176.7457
eV

Electronic Structure

Indirect band gap
1.7067
eV
Direct band gap
1.7067
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

TcF4 BeF2

Computed at

2024-08-05 17:16:56.044652

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: agm071069095).

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 agm071069095
data_agm071069095
_cell_length_a     8.14565
_cell_length_b     8.14565
_cell_length_c     8.14565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.47640
_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 0.12500 0.12500 0.12500 1.00000
  Be2 Be 0.37500 0.87500 0.62500 1.00000
  Be3 Be 0.87500 0.62500 0.37500 1.00000
  Be4 Be 0.62500 0.37500 0.87500 1.00000
  Tc1 Tc 0.62500 0.62500 0.62500 1.00000
  Tc2 Tc 0.87500 0.37500 0.12500 1.00000
  Tc3 Tc 0.37500 0.12500 0.87500 1.00000
  Tc4 Tc 0.12500 0.87500 0.37500 1.00000
  F1 F 0.12814 0.11518 0.34357 1.00000
  F2 F 0.37186 0.88482 0.84357 1.00000
  F3 F 0.87186 0.61518 0.15643 1.00000
  F4 F 0.62814 0.38482 0.65643 1.00000
  F5 F 0.34357 0.12814 0.11518 1.00000
  F6 F 0.84357 0.37186 0.88482 1.00000
  F7 F 0.15643 0.87186 0.61518 1.00000
  F8 F 0.65643 0.62814 0.38482 1.00000
  F9 F 0.11518 0.34357 0.12814 1.00000
  F10 F 0.88482 0.84357 0.37186 1.00000
  F11 F 0.61518 0.15643 0.87186 1.00000
  F12 F 0.38482 0.65643 0.62814 1.00000
  F13 F 0.36518 0.87814 0.40643 1.00000
  F14 F 0.13482 0.12186 0.90643 1.00000
  F15 F 0.86518 0.62186 0.59357 1.00000
  F16 F 0.63482 0.37814 0.09357 1.00000
  F17 F 0.37814 0.09357 0.63482 1.00000
  F18 F 0.62186 0.59357 0.86518 1.00000
  F19 F 0.12186 0.90643 0.13482 1.00000
  F20 F 0.87814 0.40643 0.36518 1.00000
  F21 F 0.59357 0.86518 0.62186 1.00000
  F22 F 0.09357 0.63482 0.37814 1.00000
  F23 F 0.40643 0.36518 0.87814 1.00000
  F24 F 0.90643 0.13482 0.12186 1.00000
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