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Ba2Ce2Ho3

Alexandria ALEX

Alex-ID: agm009378744 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2Ce2Ho3
Alex-ID
agm009378744
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.69
ų
Cell a
15.4605
Å
Cell b
15.4605
Å
Cell c
3.7276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ce2Ho3
Ba
2.00 · 28.6%
Ce
2.00 · 28.6%
Ho
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
0.1929
eV/atom
Corrected total energy
-28.0983
eV
Raw total energy
-28.0983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.3355
Total magnetisation
2.0391
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

Ba Ce Ho

Computed at

2024-06-28 19:14:49.131325

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: agm009378744).

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 agm009378744
data_agm009378744
_cell_length_a     15.46048
_cell_length_b     15.46048
_cell_length_c     3.72759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.58335
_cell_volume       266.69008
_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 0.80473 0.19527 0.50000 1.00000
  Ba2 Ba 0.19527 0.80473 0.50000 1.00000
  Ce1 Ce 0.94233 0.05767 0.50000 1.00000
  Ce2 Ce 0.05767 0.94233 0.50000 1.00000
  Ho1 Ho 0.61348 0.38652 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.38652 0.61348 0.00000 1.00000
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