Navigation

HEAS Data Platform · Materials Science Database

MnAg2RuF8

Alexandria ALEX

Alex-ID: agm004909288 · Space group: Cmmm (#65)

Basic Information

Formula
MnAg2RuF8
Alex-ID
agm004909288
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.72
ų
Cell a
5.2967
Å
Cell b
5.3416
Å
Cell c
6.7442
Å
α angle
89.99
°
β angle
90.00
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg2RuF8
Mn
1.00 · 8.3%
Ag
2.00 · 16.7%
Ru
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-2.0123
eV/atom
Corrected total energy
-59.6596
eV
Raw total energy
-57.9787
eV

Electronic Structure

Indirect band gap
0.0074
eV
Direct band gap
0.0589
eV
DOS at Fermi level
4.1385
Total magnetisation
6.8736
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Ag2RuF6 MnF2

Computed at

2022-12-20 14:24:09.817936

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: agm004909288).

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 agm004909288
data_agm004909288
_cell_length_a     5.29668
_cell_length_b     5.34165
_cell_length_c     6.74417
_cell_angle_alpha  89.99112
_cell_angle_beta   90.00416
_cell_angle_gamma  91.80198
_cell_volume       190.71822
_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
  Ag1 Ag 0.49986 0.49990 0.74462 1.00000
  Ag2 Ag 0.50014 0.50010 0.25538 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16822 0.82739 0.22521 1.00000
  F2 F 0.73526 0.74489 0.99992 1.00000
  F3 F 0.83162 0.17245 0.22516 1.00000
  F4 F 0.83178 0.17261 0.77479 1.00000
  F5 F 0.26474 0.25511 0.00008 1.00000
  F6 F 0.16838 0.82755 0.77484 1.00000
  F7 F 0.72503 0.73150 0.50011 1.00000
  F8 F 0.27497 0.26850 0.49989 1.00000
Get direct link