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PaAg4F10

Alexandria ALEX

Alex-ID: agm005995804 · Space group: I4/m (#87)

Basic Information

Formula
PaAg4F10
Alex-ID
agm005995804
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
233.13
ų
Cell a
5.6690
Å
Cell b
7.0113
Å
Cell c
7.0113
Å
α angle
80.59
°
β angle
66.15
°
γ angle
66.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAg4F10
Pa
1.00 · 6.7%
Ag
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-2.4574
eV/atom
Corrected total energy
-71.9698
eV
Raw total energy
-71.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1649
Total magnetisation
1.1283
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ag2F3 AgF PaAgF6

Computed at

2023-08-08 03:57:49.905456

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: agm005995804).

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 agm005995804
data_agm005995804
_cell_length_a     5.66904
_cell_length_b     7.01127
_cell_length_c     7.01127
_cell_angle_alpha  80.59317
_cell_angle_beta   66.15392
_cell_angle_gamma  66.15392
_cell_volume       233.13015
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.41222 0.77571 0.39985 1.00000
  Ag2 Ag 0.81207 0.60015 0.77571 1.00000
  Ag3 Ag 0.18793 0.39985 0.22429 1.00000
  Ag4 Ag 0.58778 0.22429 0.60015 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.65432 0.27918 0.95553 1.00000
  F3 F 0.06649 0.04447 0.27918 1.00000
  F4 F 0.39015 0.95553 0.72082 1.00000
  F5 F 0.88904 0.72082 0.04447 1.00000
  F6 F 0.34568 0.72082 0.04447 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.11096 0.27918 0.95553 1.00000
  F9 F 0.60985 0.04447 0.27918 1.00000
  F10 F 0.93351 0.95553 0.72082 1.00000
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