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Zr3MnF6

Alexandria ALEX

Alex-ID: agm005254949 · Space group: R-3m (#166)

Basic Information

Formula
Zr3MnF6
Alex-ID
agm005254949
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.77
ų
Cell a
6.3015
Å
Cell b
6.3033
Å
Cell c
7.6737
Å
α angle
90.12
°
β angle
114.26
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3MnF6
Zr
3.00 · 30.0%
Mn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5818
eV/atom
Formation energy
-2.4632
eV/atom
Corrected total energy
-67.9692
eV
Raw total energy
-66.2883
eV

Electronic Structure

Indirect band gap
0.0194
eV
Direct band gap
0.0194
eV
DOS at Fermi level
4.2021
Total magnetisation
5.0735
μB

Additional Information

Prototype ID

AB3C6_845_spg166

Decomposition

Zr ZrMn2 ZrF4

Computed at

2023-04-21 06:11:33.048721

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: agm005254949).

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 agm005254949
data_agm005254949
_cell_length_a     6.30153
_cell_length_b     6.30326
_cell_length_c     7.67368
_cell_angle_alpha  90.12144
_cell_angle_beta   114.25688
_cell_angle_gamma  119.80978
_cell_volume       232.77210
_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 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.82598 0.91355 0.19927 1.00000
  F2 F 0.17402 0.08645 0.80073 1.00000
  F3 F 0.28533 0.37320 0.19928 1.00000
  F4 F 0.71467 0.62680 0.80072 1.00000
  F5 F 0.71321 0.08716 0.80079 1.00000
  F6 F 0.28679 0.91284 0.19921 1.00000
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