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Ba2YHoO5

Alexandria ALEX

Alex-ID: agm005150176 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2YHoO5
Alex-ID
agm005150176
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
328.95
ų
Cell a
3.6840
Å
Cell b
7.4345
Å
Cell c
12.3969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YHoO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Ho
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-3.4306
eV/atom
Corrected total energy
-141.1065
eV
Raw total energy
-134.0836
eV

Electronic Structure

Indirect band gap
3.0914
eV
Direct band gap
3.1767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

BaHo2O4 BaY2O4 BaO

Computed at

2023-01-17 19:53:41.833807

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: agm005150176).

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 agm005150176
data_agm005150176
_cell_length_a     3.68397
_cell_length_b     7.43451
_cell_length_c     12.39692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.34508
_cell_volume       328.94704
_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 0.84868 0.69736 0.79088 1.00000
  Ba2 Ba 0.08983 0.17966 0.67313 1.00000
  Ba3 Ba 0.15132 0.30264 0.29088 1.00000
  Ba4 Ba 0.91017 0.82034 0.17313 1.00000
  Y1 Y 0.53285 0.06570 0.95234 1.00000
  Y2 Y 0.46715 0.93430 0.45234 1.00000
  Ho1 Ho 0.77443 0.54885 0.52224 1.00000
  Ho2 Ho 0.22557 0.45115 0.02224 1.00000
  O1 O 0.37912 0.75825 0.00216 1.00000
  O2 O 0.69377 0.38754 0.91373 1.00000
  O3 O 0.49155 0.98310 0.78457 1.00000
  O4 O 0.26936 0.53872 0.64630 1.00000
  O5 O 0.93563 0.87125 0.53863 1.00000
  O6 O 0.62088 0.24175 0.50216 1.00000
  O7 O 0.30623 0.61246 0.41373 1.00000
  O8 O 0.50845 0.01690 0.28457 1.00000
  O9 O 0.73064 0.46128 0.14630 1.00000
  O10 O 0.06437 0.12875 0.03863 1.00000
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