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MnIrF6

Alexandria ALEX

Alex-ID: agm070151371 · Space group: P-31c (#163)

Basic Information

Formula
MnIrF6
Alex-ID
agm070151371
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
214.86
ų
Cell a
5.0837
Å
Cell b
5.0837
Å
Cell c
9.6000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIrF6
Mn
2.00 · 12.5%
Ir
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.2606
eV/atom
Corrected total energy
-89.2767
eV
Raw total energy
-85.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.1130
Total magnetisation
7.9901
μB

Additional Information

Prototype ID

ABC6_216_spg163

Decomposition

MnIrF6

Computed at

2025-02-27 05:25:05

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: agm070151371).

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 agm070151371
data_agm070151371
_cell_length_a     5.08368
_cell_length_b     5.08368
_cell_length_c     9.60002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.86183
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.25000 1.00000
  Ir2 Ir 0.66667 0.33333 0.75000 1.00000
  F1 F 0.32947 0.35136 0.37130 1.00000
  F2 F 0.67053 0.64864 0.62870 1.00000
  F3 F 0.02189 0.67053 0.37130 1.00000
  F4 F 0.32947 0.97811 0.12870 1.00000
  F5 F 0.97811 0.32947 0.62870 1.00000
  F6 F 0.67053 0.02189 0.87130 1.00000
  F7 F 0.64864 0.97811 0.37130 1.00000
  F8 F 0.02189 0.35136 0.12870 1.00000
  F9 F 0.35136 0.02189 0.62870 1.00000
  F10 F 0.97811 0.64864 0.87130 1.00000
  F11 F 0.64864 0.67053 0.12870 1.00000
  F12 F 0.35136 0.32947 0.87130 1.00000
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