Ca10U5Ni4PdO30
Alexandria ALEXAlex-ID: agm011121809 · Space group: P-1 (#2)
Basic Information
Formula
Ca10U5Ni4PdO30
Alex-ID
agm011121809
Elements
5
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
675.32
ų
Cell a
5.6496
Å
Cell b
5.7237
Å
Cell c
23.7296
Å
α angle
88.92
°
β angle
95.38
°
γ angle
117.83
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca10U5Ni4PdO30
Ca
10.00 · 20.0%
U
5.00 · 10.0%
Ni
4.00 · 8.0%
Pd
1.00 · 2.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0793
eV/atom
Formation energy
-3.0149
eV/atom
Corrected total energy
-404.2792
eV
Raw total energy
-374.5545
eV
Electronic Structure
Indirect band gap
0.9126
eV
Direct band gap
0.9132
eV
DOS at Fermi level
-0.2254
Total magnetisation
7.9942
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
Ca3UO6 CaPd3O4 CaUO4 NiO
Computed at
2024-07-12 20:21:24.096481
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: agm011121809).
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 agm011121809
data_agm011121809
_cell_length_a 5.64964
_cell_length_b 5.72367
_cell_length_c 23.72962
_cell_angle_alpha 88.92300
_cell_angle_beta 95.37565
_cell_angle_gamma 117.83136
_cell_volume 675.31922
_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
Ca1 Ca 0.90022 0.39909 0.34494 1.00000
Ca2 Ca 0.11803 0.02730 0.14906 1.00000
Ca3 Ca 0.34055 0.65999 0.95213 1.00000
Ca4 Ca 0.56272 0.29502 0.75557 1.00000
Ca5 Ca 0.77697 0.89171 0.55415 1.00000
Ca6 Ca 0.43728 0.70498 0.24443 1.00000
Ca7 Ca 0.65945 0.34001 0.04787 1.00000
Ca8 Ca 0.88197 0.97270 0.85094 1.00000
Ca9 Ca 0.09978 0.60091 0.65506 1.00000
Ca10 Ca 0.22303 0.10829 0.44585 1.00000
U1 U 0.77659 0.36309 0.19729 1.00000
U2 U 0.00000 0.00000 0.00000 1.00000
U3 U 0.22341 0.63691 0.80271 1.00000
U4 U 0.44099 0.25531 0.60394 1.00000
U5 U 0.55901 0.74469 0.39606 1.00000
Ni1 Ni 0.15903 0.03650 0.29577 1.00000
Ni2 Ni 0.38876 0.68300 0.09878 1.00000
Ni3 Ni 0.61124 0.31700 0.90122 1.00000
Ni4 Ni 0.84097 0.96350 0.70423 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
O1 O 0.84409 0.68793 0.24662 1.00000
O2 O 0.06815 0.32832 0.04771 1.00000
O3 O 0.29385 0.96774 0.85013 1.00000
O4 O 0.50049 0.58478 0.64648 1.00000
O5 O 0.59281 0.05509 0.43643 1.00000
O6 O 0.42264 0.11861 0.23445 1.00000
O7 O 0.64613 0.75064 0.03737 1.00000
O8 O 0.87156 0.38583 0.84037 1.00000
O9 O 0.08085 0.00978 0.64125 1.00000
O10 O 0.18418 0.50032 0.43009 1.00000
O11 O 0.49951 0.41522 0.35352 1.00000
O12 O 0.70615 0.03226 0.14987 1.00000
O13 O 0.93185 0.67168 0.95229 1.00000
O14 O 0.15591 0.31207 0.75338 1.00000
O15 O 0.40719 0.94491 0.56357 1.00000
O16 O 0.91915 0.99022 0.35875 1.00000
O17 O 0.12844 0.61417 0.15963 1.00000
O18 O 0.35387 0.24936 0.96263 1.00000
O19 O 0.57736 0.88139 0.76555 1.00000
O20 O 0.81582 0.49968 0.56991 1.00000
O21 O 0.52683 0.43306 0.13587 1.00000
O22 O 0.74901 0.06761 0.93859 1.00000
O23 O 0.97185 0.70838 0.74225 1.00000
O24 O 0.16966 0.27371 0.53414 1.00000
O25 O 0.31122 0.79668 0.32931 1.00000
O26 O 0.83034 0.72629 0.46586 1.00000
O27 O 0.02815 0.29162 0.25775 1.00000
O28 O 0.25099 0.93239 0.06141 1.00000
O29 O 0.47317 0.56694 0.86413 1.00000
O30 O 0.68878 0.20332 0.67069 1.00000
