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BaTmCuPdO6

Alexandria ALEX

Alex-ID: agm011671998 · Space group: P1 (#1)

Basic Information

Formula
BaTmCuPdO6
Alex-ID
agm011671998
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.57
ų
Cell a
5.5874
Å
Cell b
5.6028
Å
Cell c
5.6043
Å
α angle
118.56
°
β angle
120.03
°
γ angle
91.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTmCuPdO6
Ba
1.00 · 10.0%
Tm
1.00 · 10.0%
Cu
1.00 · 10.0%
Pd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-2.0245
eV/atom
Corrected total energy
-65.7411
eV
Raw total energy
-61.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.8072
Total magnetisation
0.0225
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Tm2Pd2O7 Ba(CuO2)2 BaPdO3 Tm2O3

Computed at

2024-07-12 17:07:07.533886

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: agm011671998).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011671998
data_agm011671998
_cell_length_a     5.58741
_cell_length_b     5.60280
_cell_length_c     5.60433
_cell_angle_alpha  118.55725
_cell_angle_beta   120.02729
_cell_angle_gamma  91.01351
_cell_volume       125.57350
_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 0.24876 0.25629 0.00457 1.00000
  Tm1 Tm 0.72007 0.78229 0.00348 1.00000
  Cu1 Cu 0.49132 0.00173 0.49716 1.00000
  Pd1 Pd 0.99620 0.50108 0.49786 1.00000
  O1 O 0.78872 0.17979 0.47418 1.00000
  O2 O 0.12702 0.75822 0.38161 1.00000
  O3 O 0.73570 0.18101 0.99349 1.00000
  O4 O 0.31458 0.76929 0.00232 1.00000
  O5 O 0.34695 0.34356 0.57377 1.00000
  O6 O 0.73067 0.72677 0.57156 1.00000
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