Cs3U2Ge2O11
Alexandria ALEXAlex-ID: agm005235780 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs3U2Ge2O11
Alex-ID
agm005235780
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,430.90
ų
Cell a
12.8550
Å
Cell b
7.1942
Å
Cell c
16.0259
Å
α angle
74.90
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3U2Ge2O11
Cs
12.00 · 16.7%
U
8.00 · 11.1%
Ge
8.00 · 11.1%
O
44.00 · 61.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8586
eV/atom
Corrected total energy
-561.4985
eV
Raw total energy
-530.5978
eV
Electronic Structure
Indirect band gap
0.1204
eV
Direct band gap
0.1216
eV
DOS at Fermi level
22.2430
Total magnetisation
4.0693
μB
Additional Information
Prototype ID
A2B2C3D11_0_spg14
Decomposition
Cs3U2Ge2O11
Computed at
2023-05-02 04:49:44.582866
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: agm005235780).
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 agm005235780
data_agm005235780
_cell_length_a 12.85497
_cell_length_b 7.19423
_cell_length_c 16.02588
_cell_angle_alpha 74.89649
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1430.90304
_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 0.16958 0.00706 0.07309 1.00000
Cs2 Cs 0.84816 0.51375 0.41276 1.00000
Cs3 Cs 0.65184 0.51375 0.91276 1.00000
Cs4 Cs 0.83042 0.99294 0.92691 1.00000
Cs5 Cs 0.33042 0.00706 0.57309 1.00000
Cs6 Cs 0.35592 0.55628 0.82722 1.00000
Cs7 Cs 0.14408 0.55628 0.32722 1.00000
Cs8 Cs 0.66958 0.99294 0.42691 1.00000
Cs9 Cs 0.85592 0.44372 0.67278 1.00000
Cs10 Cs 0.34816 0.48625 0.08724 1.00000
Cs11 Cs 0.64408 0.44372 0.17278 1.00000
Cs12 Cs 0.15184 0.48625 0.58724 1.00000
U1 U 0.05886 0.84975 0.75881 1.00000
U2 U 0.44114 0.84975 0.25881 1.00000
U3 U 0.94114 0.15025 0.24119 1.00000
U4 U 0.55886 0.15025 0.74119 1.00000
U5 U 0.50000 0.00000 0.00000 1.00000
U6 U 0.50000 0.50000 0.50000 1.00000
U7 U 0.00000 0.00000 0.50000 1.00000
U8 U 0.00000 0.50000 0.00000 1.00000
Ge1 Ge 0.41704 0.30282 0.32592 1.00000
Ge2 Ge 0.79585 0.95236 0.66196 1.00000
Ge3 Ge 0.58296 0.69718 0.67408 1.00000
Ge4 Ge 0.29585 0.04764 0.83804 1.00000
Ge5 Ge 0.20415 0.04764 0.33804 1.00000
Ge6 Ge 0.08296 0.30282 0.82592 1.00000
Ge7 Ge 0.91704 0.69718 0.17408 1.00000
Ge8 Ge 0.70415 0.95236 0.16196 1.00000
O1 O 0.47133 0.76096 0.38555 1.00000
O2 O 0.95515 0.74176 0.52284 1.00000
O3 O 0.14351 0.46161 0.01345 1.00000
O4 O 0.27516 0.90542 0.28296 1.00000
O5 O 0.52867 0.23904 0.61445 1.00000
O6 O 0.96524 0.84261 0.23936 1.00000
O7 O 0.04485 0.25824 0.47716 1.00000
O8 O 0.14374 0.91371 0.43394 1.00000
O9 O 0.50253 0.30134 0.41167 1.00000
O10 O 0.85626 0.08629 0.56606 1.00000
O11 O 0.22484 0.90542 0.78296 1.00000
O12 O 0.72484 0.09458 0.71704 1.00000
O13 O 0.70818 0.78634 0.63020 1.00000
O14 O 0.90091 0.45747 0.23905 1.00000
O15 O 0.40091 0.54253 0.26095 1.00000
O16 O 0.79182 0.78634 0.13020 1.00000
O17 O 0.58639 0.07351 0.87070 1.00000
O18 O 0.64351 0.53839 0.48655 1.00000
O19 O 0.77516 0.09458 0.21704 1.00000
O20 O 0.46524 0.15739 0.26064 1.00000
O21 O 0.03476 0.15739 0.76064 1.00000
O22 O 0.45515 0.25824 0.97716 1.00000
O23 O 0.35649 0.46161 0.51345 1.00000
O24 O 0.09909 0.54253 0.76095 1.00000
O25 O 0.41361 0.92649 0.12930 1.00000
O26 O 0.99747 0.30134 0.91167 1.00000
O27 O 0.64374 0.08629 0.06606 1.00000
O28 O 0.29182 0.21366 0.36980 1.00000
O29 O 0.35626 0.91371 0.93394 1.00000
O30 O 0.97133 0.23904 0.11445 1.00000
O31 O 0.02867 0.76096 0.88555 1.00000
O32 O 0.10970 0.18206 0.26652 1.00000
O33 O 0.85649 0.53839 0.98655 1.00000
O34 O 0.20818 0.21366 0.86980 1.00000
O35 O 0.54485 0.74176 0.02284 1.00000
O36 O 0.89030 0.81794 0.73348 1.00000
O37 O 0.00253 0.69866 0.08833 1.00000
O38 O 0.08639 0.92649 0.62930 1.00000
O39 O 0.53476 0.84261 0.73936 1.00000
O40 O 0.60970 0.81794 0.23348 1.00000
O41 O 0.49747 0.69866 0.58833 1.00000
O42 O 0.59909 0.45747 0.73905 1.00000
O43 O 0.39030 0.18206 0.76652 1.00000
O44 O 0.91361 0.07351 0.37070 1.00000
