Cs5Y2Ge4O13F
Alexandria ALEXAlex-ID: agm010900007 · Space group: P2_1/m (#11)
Basic Information
Formula
Cs5Y2Ge4O13F
Alex-ID
agm010900007
Elements
5
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
940.50
ų
Cell a
6.0992
Å
Cell b
7.6988
Å
Cell c
20.0320
Å
α angle
89.01
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs5Y2Ge4O13F
Cs
10.00 · 20.0%
Y
4.00 · 8.0%
Ge
8.00 · 16.0%
O
26.00 · 52.0%
F
2.00 · 4.0%
Energy & Stability
Energy above hull
0.0175
eV/atom
Formation energy
-2.5802
eV/atom
Corrected total energy
-332.1197
eV
Raw total energy
-313.8602
eV
Electronic Structure
Indirect band gap
3.1544
eV
Direct band gap
3.1576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D5E13_0_spg11
Decomposition
CsF Cs3Y(GeO3)3 Y2O3
Computed at
2024-08-24 23:58:17.844269
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: agm010900007).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010900007
data_agm010900007
_cell_length_a 6.09922
_cell_length_b 7.69882
_cell_length_c 20.03196
_cell_angle_alpha 89.00948
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 940.49638
_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
Cs1 Cs 0.75000 0.96745 0.25875 1.00000
Cs2 Cs 0.25000 0.03255 0.74125 1.00000
Cs3 Cs 0.75000 0.35098 0.80416 1.00000
Cs4 Cs 0.25000 0.64902 0.19584 1.00000
Cs5 Cs 0.75000 0.71463 0.68751 1.00000
Cs6 Cs 0.25000 0.28537 0.31249 1.00000
Cs7 Cs 0.75000 0.68538 0.50108 1.00000
Cs8 Cs 0.25000 0.31462 0.49892 1.00000
Cs9 Cs 0.75000 0.30564 0.99938 1.00000
Cs10 Cs 0.25000 0.69436 0.00062 1.00000
Y1 Y 0.75000 0.17415 0.60730 1.00000
Y2 Y 0.25000 0.82585 0.39270 1.00000
Y3 Y 0.75000 0.87421 0.88766 1.00000
Y4 Y 0.25000 0.12579 0.11234 1.00000
Ge1 Ge 0.75000 0.14491 0.42273 1.00000
Ge2 Ge 0.25000 0.85509 0.57727 1.00000
Ge3 Ge 0.75000 0.52967 0.33478 1.00000
Ge4 Ge 0.25000 0.47033 0.66522 1.00000
Ge5 Ge 0.75000 0.41895 0.16838 1.00000
Ge6 Ge 0.25000 0.58105 0.83162 1.00000
Ge7 Ge 0.75000 0.81817 0.08001 1.00000
Ge8 Ge 0.25000 0.18183 0.91999 1.00000
O1 O 0.50946 0.02633 0.40846 1.00000
O2 O 0.00946 0.97367 0.59154 1.00000
O3 O 0.49054 0.97367 0.59154 1.00000
O4 O 0.99054 0.02633 0.40846 1.00000
O5 O 0.75000 0.26065 0.49779 1.00000
O6 O 0.25000 0.73935 0.50221 1.00000
O7 O 0.75000 0.29892 0.34952 1.00000
O8 O 0.25000 0.70108 0.65048 1.00000
O9 O 0.50629 0.62382 0.36121 1.00000
O10 O 0.00629 0.37618 0.63879 1.00000
O11 O 0.49371 0.37618 0.63879 1.00000
O12 O 0.99371 0.62382 0.36121 1.00000
O13 O 0.75000 0.54714 0.24270 1.00000
O14 O 0.25000 0.45286 0.75730 1.00000
O15 O 0.50697 0.30017 0.15871 1.00000
O16 O 0.00697 0.69983 0.84129 1.00000
O17 O 0.49303 0.69983 0.84129 1.00000
O18 O 0.99303 0.30017 0.15871 1.00000
O19 O 0.75000 0.58703 0.10321 1.00000
O20 O 0.25000 0.41297 0.89679 1.00000
O21 O 0.50597 0.91361 0.10827 1.00000
O22 O 0.00597 0.08639 0.89173 1.00000
O23 O 0.49403 0.08639 0.89173 1.00000
O24 O 0.99403 0.91361 0.10827 1.00000
O25 O 0.75000 0.79956 0.99132 1.00000
O26 O 0.25000 0.20044 0.00868 1.00000
F1 F 0.75000 0.07325 0.71726 1.00000
F2 F 0.25000 0.92675 0.28274 1.00000
