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CsBaHo2CuSe5

Alexandria ALEX

Alex-ID: agm010884641 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsBaHo2CuSe5
Alex-ID
agm010884641
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
596.79
ų
Cell a
8.0767
Å
Cell b
8.0767
Å
Cell c
18.1535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaHo2CuSe5
Cs
2.00 · 10.0%
Ba
2.00 · 10.0%
Ho
4.00 · 20.0%
Cu
2.00 · 10.0%
Se
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.6164
eV/atom
Corrected total energy
-99.4256
eV
Raw total energy
-99.4256
eV

Electronic Structure

Indirect band gap
1.0757
eV
Direct band gap
1.1539
eV
DOS at Fermi level
-0.0098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

CsHoSe2 BaHoCuSe3

Computed at

2024-04-06 23:24:15

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: agm010884641).

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 agm010884641
data_agm010884641
_cell_length_a     8.07667
_cell_length_b     8.07667
_cell_length_c     18.15348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.73778
_cell_volume       596.78574
_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
  Cs1 Cs 0.02143 0.97857 0.75000 1.00000
  Cs2 Cs 0.97857 0.02143 0.25000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.23172 0.76828 0.10397 1.00000
  Ho2 Ho 0.76828 0.23172 0.89603 1.00000
  Ho3 Ho 0.76828 0.23172 0.60397 1.00000
  Ho4 Ho 0.23172 0.76828 0.39603 1.00000
  Cu1 Cu 0.28890 0.71110 0.75000 1.00000
  Cu2 Cu 0.71110 0.28890 0.25000 1.00000
  Se1 Se 0.15387 0.84613 0.54827 1.00000
  Se2 Se 0.84613 0.15387 0.45173 1.00000
  Se3 Se 0.84613 0.15387 0.04827 1.00000
  Se4 Se 0.15387 0.84613 0.95173 1.00000
  Se5 Se 0.38166 0.61834 0.64073 1.00000
  Se6 Se 0.61834 0.38166 0.35927 1.00000
  Se7 Se 0.61834 0.38166 0.14073 1.00000
  Se8 Se 0.38166 0.61834 0.85927 1.00000
  Se9 Se 0.70251 0.29749 0.75000 1.00000
  Se10 Se 0.29749 0.70251 0.25000 1.00000
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