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Ho6CuSe4

Alexandria ALEX

Alex-ID: agm030255860 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho6CuSe4
Alex-ID
agm030255860
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
541.06
ų
Cell a
6.8949
Å
Cell b
6.8949
Å
Cell c
20.6039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6CuSe4
Ho
12.00 · 54.5%
Cu
2.00 · 9.1%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.2903
eV/atom
Corrected total energy
-119.5728
eV
Raw total energy
-119.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
12.5973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Ho6CuSe5 HoCu Ho

Computed at

2024-10-16 04:57:04.280318

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: agm030255860).

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 agm030255860
data_agm030255860
_cell_length_a     6.89488
_cell_length_b     6.89488
_cell_length_c     20.60390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.46901
_cell_volume       541.06158
_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
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.94043 0.05957 0.83211 1.00000
  Ho4 Ho 0.05957 0.94043 0.16789 1.00000
  Ho5 Ho 0.05957 0.94043 0.33211 1.00000
  Ho6 Ho 0.94043 0.05957 0.66789 1.00000
  Ho7 Ho 0.22644 0.77356 0.90769 1.00000
  Ho8 Ho 0.77356 0.22644 0.09231 1.00000
  Ho9 Ho 0.77356 0.22644 0.40769 1.00000
  Ho10 Ho 0.22644 0.77356 0.59231 1.00000
  Ho11 Ho 0.68053 0.31947 0.75000 1.00000
  Ho12 Ho 0.31947 0.68053 0.25000 1.00000
  Cu1 Cu 0.33600 0.66400 0.75000 1.00000
  Cu2 Cu 0.66400 0.33600 0.25000 1.00000
  Se1 Se 0.14162 0.85838 0.03812 1.00000
  Se2 Se 0.58306 0.41694 0.62614 1.00000
  Se3 Se 0.85838 0.14162 0.96188 1.00000
  Se4 Se 0.41694 0.58306 0.37386 1.00000
  Se5 Se 0.14162 0.85838 0.46188 1.00000
  Se6 Se 0.85838 0.14162 0.53812 1.00000
  Se7 Se 0.41694 0.58306 0.12614 1.00000
  Se8 Se 0.58306 0.41694 0.87386 1.00000
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