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DyMnAg2F6

Alexandria ALEX

Alex-ID: agm004972045 · Space group: R-3 (#148)

Basic Information

Formula
DyMnAg2F6
Alex-ID
agm004972045
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
159.01
ų
Cell a
6.0765
Å
Cell b
6.0738
Å
Cell c
6.0895
Å
α angle
89.90
°
β angle
120.09
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnAg2F6
Dy
1.00 · 10.0%
Mn
1.00 · 10.0%
Ag
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
-2.6764
eV/atom
Corrected total energy
-54.7626
eV
Raw total energy
-53.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
1.4564
Total magnetisation
5.0265
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Ag2F MnF2 DyF3

Computed at

2022-07-23 03:05:30.809641

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: agm004972045).

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 agm004972045
data_agm004972045
_cell_length_a     6.07650
_cell_length_b     6.07382
_cell_length_c     6.08947
_cell_angle_alpha  89.90022
_cell_angle_beta   120.08864
_cell_angle_gamma  119.93070
_cell_volume       159.01171
_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
  Dy1 Dy 0.99660 0.99780 0.98028 1.00000
  Mn1 Mn 0.99663 0.49785 0.48036 1.00000
  Ag1 Ag 0.49573 0.74689 0.23066 1.00000
  Ag2 Ag 0.49729 0.24861 0.73000 1.00000
  F1 F 0.49153 0.80971 0.72425 1.00000
  F2 F 0.50168 0.18606 0.23612 1.00000
  F3 F 0.92926 0.74336 0.23053 1.00000
  F4 F 0.05813 0.31241 0.23208 1.00000
  F5 F 0.93503 0.68305 0.72858 1.00000
  F6 F 0.06370 0.25192 0.72967 1.00000
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