Navigation

HEAS Data Platform · Materials Science Database

Y6Ge2O13F3

Alexandria ALEX

Alex-ID: agm005243922 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Y6Ge2O13F3
Alex-ID
agm005243922
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.04
ų
Cell a
5.4344
Å
Cell b
6.0467
Å
Cell c
10.3515
Å
α angle
88.79
°
β angle
88.91
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ge2O13F3
Y
6.00 · 25.0%
Ge
2.00 · 8.3%
O
13.00 · 54.2%
F
3.00 · 12.5%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-3.2990
eV/atom
Corrected total energy
-195.9082
eV
Raw total energy
-186.7784
eV

Electronic Structure

Indirect band gap
0.8327
eV
Direct band gap
0.9141
eV
DOS at Fermi level
-0.1521
Total magnetisation
2.9996
μB

Additional Information

Prototype ID

A2B3C6D13_4_spg1

Decomposition

YO5 YOF YO2 Y2Ge2O7

Computed at

2023-05-09 21:30:28.507866

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: agm005243922).

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 agm005243922
data_agm005243922
_cell_length_a     5.43438
_cell_length_b     6.04671
_cell_length_c     10.35153
_cell_angle_alpha  88.78694
_cell_angle_beta   88.90538
_cell_angle_gamma  74.10157
_cell_volume       327.03724
_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
  Y1 Y 0.71423 0.80666 0.74981 1.00000
  Y2 Y 0.27988 0.19004 0.25346 1.00000
  Y3 Y 0.81543 0.30514 0.96169 1.00000
  Y4 Y 0.18257 0.70203 0.44956 1.00000
  Y5 Y 0.17687 0.70991 0.04204 1.00000
  Y6 Y 0.80340 0.29702 0.55153 1.00000
  Ge1 Ge 0.68927 0.51692 0.25458 1.00000
  Ge2 Ge 0.30641 0.48258 0.74584 1.00000
  O1 O 0.50560 0.40267 0.13034 1.00000
  O2 O 0.48019 0.62051 0.62269 1.00000
  O3 O 0.49335 0.59623 0.87262 1.00000
  O4 O 0.50654 0.38590 0.37939 1.00000
  O5 O 0.95524 0.46663 0.13257 1.00000
  O6 O 0.03736 0.53177 0.62917 1.00000
  O7 O 0.05186 0.52708 0.86951 1.00000
  O8 O 0.95183 0.45848 0.37330 1.00000
  O9 O 0.52040 0.81655 0.26566 1.00000
  O10 O 0.49521 0.19013 0.71960 1.00000
  O11 O 0.91782 0.10559 0.76434 1.00000
  O12 O 0.09572 0.87613 0.24751 1.00000
  O13 O 0.79489 0.94315 0.95266 1.00000
  F1 F 0.20452 0.06727 0.47636 1.00000
  F2 F 0.22949 0.07090 0.02831 1.00000
  F3 F 0.79194 0.93072 0.52744 1.00000
Get direct link