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InNiAg2F7

Alexandria ALEX

Alex-ID: agm005286516 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
InNiAg2F7
Alex-ID
agm005286516
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
326.18
ų
Cell a
7.7053
Å
Cell b
7.7053
Å
Cell c
7.7053
Å
α angle
120.97
°
β angle
117.78
°
γ angle
91.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiAg2F7
In
2.00 · 9.1%
Ni
2.00 · 9.1%
Ag
4.00 · 18.2%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0688
eV/atom
Corrected total energy
-93.9131
eV
Raw total energy
-89.5851
eV

Electronic Structure

Indirect band gap
1.3347
eV
Direct band gap
1.3526
eV
DOS at Fermi level
-0.0041
Total magnetisation
4.0688
μB

Additional Information

Prototype ID

ABC2D7_14_spg74

Decomposition

InNiAg2F7

Computed at

2023-05-08 21:41:14.264211

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: agm005286516).

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 agm005286516
data_agm005286516
_cell_length_a     7.70533
_cell_length_b     7.70533
_cell_length_c     7.70533
_cell_angle_alpha  120.96657
_cell_angle_beta   117.77683
_cell_angle_gamma  91.11352
_cell_volume       326.18444
_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
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  F1 F 0.86878 0.59952 0.26926 1.00000
  F2 F 0.16975 0.90048 0.26926 1.00000
  F3 F 0.18878 0.41188 0.36301 1.00000
  F4 F 0.45113 0.08812 0.77690 1.00000
  F5 F 0.45113 0.67423 0.36301 1.00000
  F6 F 0.18878 0.82577 0.77690 1.00000
  F7 F 0.81122 0.17423 0.22310 1.00000
  F8 F 0.54887 0.32577 0.63699 1.00000
  F9 F 0.54887 0.91188 0.22310 1.00000
  F10 F 0.81122 0.58812 0.63699 1.00000
  F11 F 0.42625 0.25000 0.17625 1.00000
  F12 F 0.13122 0.40048 0.73074 1.00000
  F13 F 0.83025 0.09952 0.73074 1.00000
  F14 F 0.57375 0.75000 0.82375 1.00000
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