Cs2Na8U8Mo5O44
Alexandria ALEXAlex-ID: agm005227216 · Space group: I222 (#23)
Basic Information
Formula
Cs2Na8U8Mo5O44
Alex-ID
agm005227216
Elements
5
Sites
67
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
1,043.92
ų
Cell a
6.9510
Å
Cell b
12.7278
Å
Cell c
13.8494
Å
α angle
62.64
°
β angle
75.47
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na8U8Mo5O44
Cs
2.00 · 3.0%
Na
8.00 · 11.9%
U
8.00 · 11.9%
Mo
5.00 · 7.5%
O
44.00 · 65.7%
Energy & Stability
Energy above hull
0.0011
eV/atom
Formation energy
-2.8956
eV/atom
Corrected total energy
-568.8919
eV
Raw total energy
-520.3361
eV
Electronic Structure
Indirect band gap
1.7710
eV
Direct band gap
1.7710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C8D8E44_0_spg23
Decomposition
Cs4U3Mo3O20 Na2Mo2O7 Na2U2O7 UO3
Computed at
2024-10-10 23:18:04
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: agm005227216).
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 agm005227216
data_agm005227216
_cell_length_a 6.95104
_cell_length_b 12.72777
_cell_length_c 13.84943
_cell_angle_alpha 62.64483
_cell_angle_beta 75.46624
_cell_angle_gamma 90.00000
_cell_volume 1043.91770
_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 0.50000 0.25000 0.00000 1.00000
Cs2 Cs 0.50000 0.75000 0.00000 1.00000
Na1 Na 0.29969 0.54969 0.40061 1.00000
Na2 Na 0.70031 0.95031 0.59939 1.00000
Na3 Na 0.70828 0.45828 0.58344 1.00000
Na4 Na 0.29172 0.04172 0.41656 1.00000
Na5 Na 0.14178 0.39178 0.71643 1.00000
Na6 Na 0.85822 0.10822 0.28357 1.00000
Na7 Na 0.86841 0.61841 0.26317 1.00000
Na8 Na 0.13159 0.88159 0.73683 1.00000
U1 U 0.81387 0.61820 0.75204 1.00000
U2 U 0.18613 0.37024 0.24796 1.00000
U3 U 0.43409 0.12976 0.75204 1.00000
U4 U 0.56591 0.88180 0.24796 1.00000
U5 U 0.37433 0.71291 0.56753 1.00000
U6 U 0.62567 0.28044 0.43247 1.00000
U7 U 0.05814 0.21956 0.56753 1.00000
U8 U 0.94186 0.78709 0.43247 1.00000
Mo1 Mo 0.21431 0.56720 0.89961 1.00000
Mo2 Mo 0.78569 0.46680 0.10039 1.00000
Mo3 Mo 0.88608 0.03320 0.89961 1.00000
Mo4 Mo 0.11392 0.93280 0.10039 1.00000
Mo5 Mo 0.00000 0.25000 0.00000 1.00000
O1 O 0.37712 0.56812 0.55986 1.00000
O2 O 0.62288 0.12798 0.44014 1.00000
O3 O 0.06302 0.37202 0.55986 1.00000
O4 O 0.93698 0.93188 0.44014 1.00000
O5 O 0.63537 0.43403 0.42189 1.00000
O6 O 0.36463 0.85591 0.57811 1.00000
O7 O 0.94274 0.64409 0.42189 1.00000
O8 O 0.05726 0.06597 0.57811 1.00000
O9 O 0.81722 0.76521 0.75136 1.00000
O10 O 0.18278 0.51657 0.24864 1.00000
O11 O 0.43141 0.98343 0.75136 1.00000
O12 O 0.56859 0.73479 0.24864 1.00000
O13 O 0.18202 0.22312 0.24890 1.00000
O14 O 0.81798 0.47203 0.75110 1.00000
O15 O 0.56907 0.02797 0.24890 1.00000
O16 O 0.43093 0.27688 0.75110 1.00000
O17 O 0.11778 0.46965 0.06227 1.00000
O18 O 0.88222 0.53191 0.93773 1.00000
O19 O 0.81995 0.96809 0.06227 1.00000
O20 O 0.18005 0.03035 0.93773 1.00000
O21 O 0.48039 0.55498 0.87545 1.00000
O22 O 0.51961 0.43043 0.12455 1.00000
O23 O 0.64416 0.06957 0.87545 1.00000
O24 O 0.35584 0.94502 0.12455 1.00000
O25 O 0.04252 0.70195 0.58636 1.00000
O26 O 0.95748 0.28830 0.41364 1.00000
O27 O 0.37112 0.21170 0.58636 1.00000
O28 O 0.62888 0.79805 0.41364 1.00000
O29 O 0.18816 0.37677 0.90916 1.00000
O30 O 0.81184 0.28593 0.09084 1.00000
O31 O 0.90268 0.21407 0.90916 1.00000
O32 O 0.09732 0.12323 0.09084 1.00000
O33 O 0.78984 0.59684 0.11321 1.00000
O34 O 0.21016 0.71006 0.88679 1.00000
O35 O 0.09695 0.78994 0.11321 1.00000
O36 O 0.90305 0.90316 0.88679 1.00000
O37 O 0.65377 0.68338 0.62162 1.00000
O38 O 0.34623 0.30500 0.37838 1.00000
O39 O 0.72461 0.19500 0.62162 1.00000
O40 O 0.27539 0.81662 0.37838 1.00000
O41 O 0.17983 0.60374 0.75619 1.00000
O42 O 0.82017 0.35992 0.24381 1.00000
O43 O 0.06398 0.14008 0.75619 1.00000
O44 O 0.93602 0.89626 0.24381 1.00000
