Navigation

HEAS Data Platform · Materials Science Database

Ba2DyHf2UCu2O11

Alexandria ALEX

Alex-ID: agm010459853 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2DyHf2UCu2O11
Alex-ID
agm010459853
Elements
6
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
265.58
ų
Cell a
4.0155
Å
Cell b
4.0155
Å
Cell c
16.4714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyHf2UCu2O11
Ba
2.00 · 10.5%
Dy
1.00 · 5.3%
Hf
2.00 · 10.5%
U
1.00 · 5.3%
Cu
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.3022
eV/atom
Formation energy
-3.0734
eV/atom
Corrected total energy
-160.8996
eV
Raw total energy
-153.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3538
Total magnetisation
1.7217
μB

Additional Information

Prototype ID

ABC2D2E2F11_1_spg123

Decomposition

Dy4Hf3O12 BaHfO3 BaUO4 HfO2 Cu CuO

Computed at

2024-06-24 11:36:01.562968

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: agm010459853).

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 agm010459853
data_agm010459853
_cell_length_a     4.01546
_cell_length_b     4.01546
_cell_length_c     16.47139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.58333
_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 0.50000 0.50000 0.27860 1.00000
  Ba2 Ba 0.50000 0.50000 0.72140 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.12634 1.00000
  Hf2 Hf 0.00000 0.00000 0.87366 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.41023 1.00000
  Cu2 Cu 0.00000 0.00000 0.58977 1.00000
  O1 O 0.00000 0.00000 0.25052 1.00000
  O2 O 0.00000 0.00000 0.74948 1.00000
  O3 O 0.00000 0.50000 0.10614 1.00000
  O4 O 0.00000 0.50000 0.89386 1.00000
  O5 O 0.50000 0.00000 0.10614 1.00000
  O6 O 0.50000 0.00000 0.89386 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.41656 1.00000
  O9 O 0.00000 0.50000 0.58344 1.00000
  O10 O 0.50000 0.00000 0.41656 1.00000
  O11 O 0.50000 0.00000 0.58344 1.00000
Get direct link