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ErAgPdF6

Alexandria ALEX

Alex-ID: agm005086969 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
ErAgPdF6
Alex-ID
agm005086969
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
298.50
ų
Cell a
5.8475
Å
Cell b
5.8475
Å
Cell c
10.0801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAgPdF6
Er
2.00 · 11.1%
Ag
2.00 · 11.1%
Pd
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-2.6704
eV/atom
Corrected total energy
-90.3281
eV
Raw total energy
-90.3281
eV

Electronic Structure

Indirect band gap
0.8677
eV
Direct band gap
0.9317
eV
DOS at Fermi level
-0.1650
Total magnetisation
3.8910
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ag2PdF6 ErF3 Pd

Computed at

2022-08-07 09:31:01.901250

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: agm005086969).

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 agm005086969
data_agm005086969
_cell_length_a     5.84752
_cell_length_b     5.84752
_cell_length_c     10.08011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.49688
_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
  Er1 Er 0.33333 0.66667 0.25000 1.00000
  Er2 Er 0.66667 0.33333 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.25000 1.00000
  Pd2 Pd 0.33333 0.66667 0.75000 1.00000
  F1 F 0.64071 0.64587 0.13722 1.00000
  F2 F 0.00516 0.35929 0.13722 1.00000
  F3 F 0.35929 0.00516 0.63722 1.00000
  F4 F 0.99484 0.64071 0.86278 1.00000
  F5 F 0.35413 0.35929 0.36278 1.00000
  F6 F 0.00516 0.64587 0.36278 1.00000
  F7 F 0.64587 0.00516 0.86278 1.00000
  F8 F 0.64071 0.99484 0.36278 1.00000
  F9 F 0.99484 0.35413 0.63722 1.00000
  F10 F 0.35413 0.99484 0.13722 1.00000
  F11 F 0.64587 0.64071 0.63722 1.00000
  F12 F 0.35929 0.35413 0.86278 1.00000
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