Ba8U2PdSe16
Alexandria ALEXAlex-ID: agm005282124 · Space group: Pnnm (#58)
Basic Information
Formula
Ba8U2PdSe16
Alex-ID
agm005282124
Elements
4
Sites
54
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
1,693.29
ų
Cell a
9.6526
Å
Cell b
12.4926
Å
Cell c
14.0422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba8U2PdSe16
Ba
16.00 · 29.6%
U
4.00 · 7.4%
Pd
2.00 · 3.7%
Se
32.00 · 59.3%
Energy & Stability
Energy above hull
0.0116
eV/atom
Formation energy
-1.5477
eV/atom
Corrected total energy
-281.5783
eV
Raw total energy
-281.5783
eV
Electronic Structure
Indirect band gap
0.2392
eV
Direct band gap
0.2459
eV
DOS at Fermi level
11.6531
Total magnetisation
4.0763
μB
Additional Information
Prototype ID
AB2C8D16_6_spg58
Decomposition
Ba3USe6 PdSe2 BaSe
Computed at
2024-10-09 02:24:05
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: agm005282124).
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 agm005282124
data_agm005282124
_cell_length_a 9.65265
_cell_length_b 12.49255
_cell_length_c 14.04216
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1693.29063
_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
Ba1 Ba 0.89124 0.33762 0.74425 1.00000
Ba2 Ba 0.10876 0.66238 0.74425 1.00000
Ba3 Ba 0.39124 0.16238 0.75575 1.00000
Ba4 Ba 0.60876 0.83762 0.75575 1.00000
Ba5 Ba 0.10876 0.66238 0.25575 1.00000
Ba6 Ba 0.89124 0.33762 0.25575 1.00000
Ba7 Ba 0.60876 0.83762 0.24425 1.00000
Ba8 Ba 0.39124 0.16238 0.24425 1.00000
Ba9 Ba 0.79325 0.07694 0.50000 1.00000
Ba10 Ba 0.20675 0.92306 0.50000 1.00000
Ba11 Ba 0.29325 0.42306 0.00000 1.00000
Ba12 Ba 0.70675 0.57694 0.00000 1.00000
Ba13 Ba 0.23468 0.34331 0.50000 1.00000
Ba14 Ba 0.76532 0.65669 0.50000 1.00000
Ba15 Ba 0.73468 0.15669 0.00000 1.00000
Ba16 Ba 0.26532 0.84331 0.00000 1.00000
U1 U 0.50000 0.50000 0.74450 1.00000
U2 U 0.00000 0.00000 0.75550 1.00000
U3 U 0.50000 0.50000 0.25550 1.00000
U4 U 0.00000 0.00000 0.24450 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.53597 0.90680 0.50000 1.00000
Se2 Se 0.46403 0.09320 0.50000 1.00000
Se3 Se 0.03597 0.59320 0.00000 1.00000
Se4 Se 0.96403 0.40680 0.00000 1.00000
Se5 Se 0.91637 0.42713 0.50000 1.00000
Se6 Se 0.08363 0.57287 0.50000 1.00000
Se7 Se 0.41637 0.07287 0.00000 1.00000
Se8 Se 0.58363 0.92713 0.00000 1.00000
Se9 Se 0.57563 0.35217 0.61204 1.00000
Se10 Se 0.42437 0.64783 0.61204 1.00000
Se11 Se 0.07563 0.14783 0.88796 1.00000
Se12 Se 0.92437 0.85217 0.88796 1.00000
Se13 Se 0.42437 0.64783 0.38796 1.00000
Se14 Se 0.57563 0.35217 0.38796 1.00000
Se15 Se 0.92437 0.85217 0.11204 1.00000
Se16 Se 0.07563 0.14783 0.11204 1.00000
Se17 Se 0.58596 0.35104 0.87311 1.00000
Se18 Se 0.41404 0.64896 0.87311 1.00000
Se19 Se 0.08596 0.14896 0.62689 1.00000
Se20 Se 0.91404 0.85104 0.62689 1.00000
Se21 Se 0.41404 0.64896 0.12689 1.00000
Se22 Se 0.58596 0.35104 0.12689 1.00000
Se23 Se 0.91404 0.85104 0.37311 1.00000
Se24 Se 0.08596 0.14896 0.37311 1.00000
Se25 Se 0.73200 0.08955 0.75027 1.00000
Se26 Se 0.26800 0.91045 0.75027 1.00000
Se27 Se 0.23200 0.41045 0.74973 1.00000
Se28 Se 0.76800 0.58955 0.74973 1.00000
Se29 Se 0.26800 0.91045 0.24973 1.00000
Se30 Se 0.73200 0.08955 0.24973 1.00000
Se31 Se 0.76800 0.58955 0.25027 1.00000
Se32 Se 0.23200 0.41045 0.25027 1.00000
