Navigation

HEAS Data Platform · Materials Science Database

Ac4Ge2F5

Alexandria ALEX

Alex-ID: agm003361817 · Space group: Immm (#71)

Basic Information

Formula
Ac4Ge2F5
Alex-ID
agm003361817
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.62
ų
Cell a
4.2766
Å
Cell b
7.7970
Å
Cell c
8.3916
Å
α angle
62.45
°
β angle
104.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ge2F5
Ac
4.00 · 36.4%
Ge
2.00 · 18.2%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-2.8760
eV/atom
Corrected total energy
-64.4073
eV
Raw total energy
-64.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_304_spg71

Decomposition

Ac4Ge3 AcGe AcF3

Computed at

2022-02-05 03:53:07.467568

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: agm003361817).

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 agm003361817
data_agm003361817
_cell_length_a     4.27658
_cell_length_b     7.79698
_cell_length_c     8.39162
_cell_angle_alpha  62.45120
_cell_angle_beta   104.76247
_cell_angle_gamma  90.00000
_cell_volume       237.62117
_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
  Ac1 Ac 0.75091 0.74903 0.50182 1.00000
  Ac2 Ac 0.00005 0.75304 0.00011 1.00000
  Ac3 Ac 0.24909 0.25097 0.49818 1.00000
  Ac4 Ac 0.99995 0.24696 0.99989 1.00000
  Ge1 Ge 0.58918 0.41140 0.17835 1.00000
  Ge2 Ge 0.41082 0.58860 0.82165 1.00000
  F1 F 0.18533 0.99072 0.37066 1.00000
  F2 F 0.81467 0.00928 0.62934 1.00000
  F3 F 0.18543 0.63947 0.37086 1.00000
  F4 F 0.50000 0.00000 0.00000 1.00000
  F5 F 0.81457 0.36053 0.62914 1.00000
Get direct link