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Ba2SmHoHf2Cu2O11

Alexandria ALEX

Alex-ID: agm010486141 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2SmHoHf2Cu2O11
Alex-ID
agm010486141
Elements
6
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.44
ų
Cell a
4.0003
Å
Cell b
4.0003
Å
Cell c
16.4625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmHoHf2Cu2O11
Ba
2.00 · 10.5%
Sm
1.00 · 5.3%
Ho
1.00 · 5.3%
Hf
2.00 · 10.5%
Cu
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-3.0829
eV/atom
Corrected total energy
-154.4905
eV
Raw total energy
-146.7653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
3.1310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E2F11_1_spg123

Decomposition

BaHfO3 Sm2O3 Ho2O3 CuO

Computed at

2024-07-11 10:52:04.663805

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: agm010486141).

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 agm010486141
data_agm010486141
_cell_length_a     4.00030
_cell_length_b     4.00030
_cell_length_c     16.46247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.43862
_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 0.27858 1.00000
  Ba2 Ba 0.50000 0.50000 0.72142 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 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
  Cu1 Cu 0.00000 0.00000 0.39811 1.00000
  Cu2 Cu 0.00000 0.00000 0.60189 1.00000
  O1 O 0.00000 0.00000 0.25098 1.00000
  O2 O 0.00000 0.00000 0.74902 1.00000
  O3 O 0.00000 0.50000 0.10573 1.00000
  O4 O 0.00000 0.50000 0.89427 1.00000
  O5 O 0.50000 0.00000 0.10573 1.00000
  O6 O 0.50000 0.00000 0.89427 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.40987 1.00000
  O9 O 0.00000 0.50000 0.59013 1.00000
  O10 O 0.50000 0.00000 0.40987 1.00000
  O11 O 0.50000 0.00000 0.59013 1.00000
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