Cs5Nd2Ge4O13F
Alexandria ALEXAlex-ID: agm010900919 · Space group: P2_1/m (#11)
Basic Information
Formula
Cs5Nd2Ge4O13F
Alex-ID
agm010900919
Elements
5
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
967.66
ų
Cell a
6.2278
Å
Cell b
7.8179
Å
Cell c
19.8891
Å
α angle
87.79
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs5Nd2Ge4O13F
Cs
10.00 · 20.0%
Nd
4.00 · 8.0%
Ge
8.00 · 16.0%
O
26.00 · 52.0%
F
2.00 · 4.0%
Energy & Stability
Energy above hull
0.0095
eV/atom
Formation energy
-2.5605
eV/atom
Corrected total energy
-324.3711
eV
Raw total energy
-306.1115
eV
Electronic Structure
Indirect band gap
3.5193
eV
Direct band gap
3.5218
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D5E13_0_spg11
Decomposition
Cs3NdGe2O7 Cs3Nd(GeO3)3 CsF NdOF
Computed at
2024-10-31 11:05:12.290056
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: agm010900919).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010900919
data_agm010900919
_cell_length_a 6.22784
_cell_length_b 7.81794
_cell_length_c 19.88905
_cell_angle_alpha 87.79455
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 967.65794
_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 0.47515 0.25447 1.00000
Cs2 Cs 0.25000 0.52485 0.74553 1.00000
Cs3 Cs 0.75000 0.85565 0.80681 1.00000
Cs4 Cs 0.25000 0.14435 0.19319 1.00000
Cs5 Cs 0.75000 0.20668 0.68644 1.00000
Cs6 Cs 0.25000 0.79332 0.31356 1.00000
Cs7 Cs 0.75000 0.19076 0.49849 1.00000
Cs8 Cs 0.25000 0.80924 0.50151 1.00000
Cs9 Cs 0.75000 0.77652 0.00558 1.00000
Cs10 Cs 0.25000 0.22348 0.99442 1.00000
Nd1 Nd 0.75000 0.66857 0.61045 1.00000
Nd2 Nd 0.25000 0.33143 0.38955 1.00000
Nd3 Nd 0.75000 0.38395 0.87946 1.00000
Nd4 Nd 0.25000 0.61605 0.12054 1.00000
Ge1 Ge 0.75000 0.65367 0.41981 1.00000
Ge2 Ge 0.25000 0.34633 0.58019 1.00000
Ge3 Ge 0.75000 0.03558 0.33133 1.00000
Ge4 Ge 0.25000 0.96442 0.66867 1.00000
Ge5 Ge 0.75000 0.92189 0.16905 1.00000
Ge6 Ge 0.25000 0.07811 0.83095 1.00000
Ge7 Ge 0.75000 0.30847 0.07866 1.00000
Ge8 Ge 0.25000 0.69153 0.92134 1.00000
O1 O 0.51429 0.53573 0.40635 1.00000
O2 O 0.01429 0.46427 0.59365 1.00000
O3 O 0.48571 0.46427 0.59365 1.00000
O4 O 0.98571 0.53573 0.40635 1.00000
O5 O 0.75000 0.76223 0.49599 1.00000
O6 O 0.25000 0.23777 0.50401 1.00000
O7 O 0.75000 0.80743 0.34613 1.00000
O8 O 0.25000 0.19257 0.65387 1.00000
O9 O 0.51168 0.12782 0.35852 1.00000
O10 O 0.01168 0.87218 0.64148 1.00000
O11 O 0.48832 0.87218 0.64148 1.00000
O12 O 0.98832 0.12782 0.35852 1.00000
O13 O 0.75000 0.06066 0.23942 1.00000
O14 O 0.25000 0.93934 0.76058 1.00000
O15 O 0.51344 0.80114 0.16392 1.00000
O16 O 0.01344 0.19886 0.83608 1.00000
O17 O 0.48656 0.19886 0.83608 1.00000
O18 O 0.98656 0.80114 0.16392 1.00000
O19 O 0.75000 0.07761 0.09869 1.00000
O20 O 0.25000 0.92239 0.90131 1.00000
O21 O 0.51366 0.40232 0.10909 1.00000
O22 O 0.01366 0.59768 0.89091 1.00000
O23 O 0.48634 0.59768 0.89091 1.00000
O24 O 0.98634 0.40232 0.10909 1.00000
O25 O 0.75000 0.30753 0.98908 1.00000
O26 O 0.25000 0.69247 0.01092 1.00000
F1 F 0.75000 0.55205 0.73121 1.00000
F2 F 0.25000 0.44795 0.26879 1.00000
