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ZrIn4F12

Alexandria ALEX

Alex-ID: agm099400549 · Space group: Pm (#6)

Basic Information

Formula
ZrIn4F12
Alex-ID
agm099400549
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.15
ų
Cell a
4.2447
Å
Cell b
8.2021
Å
Cell c
10.0264
Å
α angle
94.15
°
β angle
89.83
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIn4F12
Zr
1.00 · 5.9%
In
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.9542
eV/atom
Corrected total energy
-86.8951
eV
Raw total energy
-86.8951
eV

Electronic Structure

Indirect band gap
1.9728
eV
Direct band gap
2.4881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1097_spg6

Decomposition

ZrIn2F6 InF3

Computed at

2025-04-22 04:11:26

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: agm099400549).

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 agm099400549
data_agm099400549
_cell_length_a     4.24467
_cell_length_b     8.20211
_cell_length_c     10.02637
_cell_angle_alpha  94.15225
_cell_angle_beta   89.82962
_cell_angle_gamma  89.88328
_cell_volume       348.15169
_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 0.76411 0.28164 0.22064 1.00000
  In1 In 0.76539 0.97542 0.87390 1.00000
  In2 In 0.76464 0.48402 0.84527 1.00000
  In3 In 0.26355 0.92078 0.46125 1.00000
  In4 In 0.76508 0.60327 0.59042 1.00000
  F1 F 0.76385 0.43147 0.06765 1.00000
  F2 F 0.76418 0.73947 0.94058 1.00000
  F3 F 0.76427 0.09482 0.33353 1.00000
  F4 F 0.26550 0.62587 0.54468 1.00000
  F5 F 0.76523 0.09236 0.07326 1.00000
  F6 F 0.76320 0.42568 0.38951 1.00000
  F7 F 0.26523 0.98189 0.88419 1.00000
  F8 F 0.26448 0.46618 0.88772 1.00000
  F9 F 0.26413 0.28835 0.21895 1.00000
  F10 F 0.76628 0.75245 0.42612 1.00000
  F11 F 0.76544 0.21533 0.81373 1.00000
  F12 F 0.76547 0.87101 0.67859 1.00000
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