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Ta2F13

Alexandria ALEX

Alex-ID: agm010127016 · Space group: P-1 (#2)

Basic Information

Formula
Ta2F13
Alex-ID
agm010127016
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
260.17
ų
Cell a
5.4532
Å
Cell b
6.7353
Å
Cell c
8.2753
Å
α angle
67.76
°
β angle
67.67
°
γ angle
80.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2F13
Ta
2.00 · 13.3%
F
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9316
eV/atom
Corrected total energy
-86.1457
eV
Raw total energy
-86.1457
eV

Electronic Structure

Indirect band gap
0.2390
eV
Direct band gap
0.2390
eV
DOS at Fermi level
7.1910
Total magnetisation
1.1150
μB

Additional Information

Prototype ID

A2B13_38_spg2

Decomposition

Ta2F13

Computed at

2025-01-01 14:52:30

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: agm010127016).

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 agm010127016
data_agm010127016
_cell_length_a     5.45321
_cell_length_b     6.73527
_cell_length_c     8.27530
_cell_angle_alpha  67.76150
_cell_angle_beta   67.66549
_cell_angle_gamma  80.65033
_cell_volume       260.16689
_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
  Ta1 Ta 0.11927 0.71429 0.17147 1.00000
  Ta2 Ta 0.88097 0.28579 0.82843 1.00000
  F1 F 0.57731 0.02735 0.54056 1.00000
  F2 F 0.42110 0.97190 0.46010 1.00000
  F3 F 0.00017 0.00010 0.00000 1.00000
  F4 F 0.75703 0.65238 0.26734 1.00000
  F5 F 0.24328 0.34767 0.73237 1.00000
  F6 F 0.15159 0.59812 0.96844 1.00000
  F7 F 0.84895 0.40229 0.03121 1.00000
  F8 F 0.21972 0.45484 0.32084 1.00000
  F9 F 0.78050 0.54514 0.67892 1.00000
  F10 F 0.46321 0.79325 0.98916 1.00000
  F11 F 0.53707 0.20703 0.01098 1.00000
  F12 F 0.12051 0.87388 0.31257 1.00000
  F13 F 0.87932 0.12598 0.68761 1.00000
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