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Zr(Se4F3)2

Alexandria ALEX

Alex-ID: agm072294513 · Space group: P1 (#1)

Basic Information

Formula
Zr(Se4F3)2
Alex-ID
agm072294513
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
451.70
ų
Cell a
8.0996
Å
Cell b
8.7414
Å
Cell c
7.7998
Å
α angle
99.79
°
β angle
106.61
°
γ angle
115.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Se4F3)2
Zr
1.00 · 6.7%
Se
8.00 · 53.3%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-1.6310
eV/atom
Corrected total energy
-69.4619
eV
Raw total energy
-69.4619
eV

Electronic Structure

Indirect band gap
1.2890
eV
Direct band gap
1.3047
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1241_spg1

Decomposition

SeF4 Se ZrF4

Computed at

2024-10-06 09:26:58.264139

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: agm072294513).

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 agm072294513
data_agm072294513
_cell_length_a     8.09964
_cell_length_b     8.74136
_cell_length_c     7.79981
_cell_angle_alpha  99.79454
_cell_angle_beta   106.60739
_cell_angle_gamma  115.04409
_cell_volume       451.69571
_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
  Zr1 Zr 0.94811 0.02508 0.97958 1.00000
  Se1 Se 0.55962 0.55463 0.33977 1.00000
  Se2 Se 0.70083 0.46224 0.92447 1.00000
  Se3 Se 0.83199 0.60727 0.26493 1.00000
  Se4 Se 0.61668 0.01437 0.36682 1.00000
  Se5 Se 0.50476 0.12182 0.82014 1.00000
  Se6 Se 0.34511 0.29695 0.83675 1.00000
  Se7 Se 0.41595 0.08760 0.47947 1.00000
  Se8 Se 0.40977 0.70279 0.19146 1.00000
  F1 F 0.04395 0.05877 0.75385 1.00000
  F2 F 0.66096 0.95115 0.79718 1.00000
  F3 F 0.01306 0.28179 0.03321 1.00000
  F4 F 0.87150 0.00512 0.19951 1.00000
  F5 F 0.22454 0.07601 0.13133 1.00000
  F6 F 0.85317 0.75441 0.88153 1.00000
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