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HoZnBC

Alexandria ALEX

Alex-ID: agm002201050 · Space group: P4/nmm (#129)

Basic Information

Formula
HoZnBC
Alex-ID
agm002201050
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
105.50
ų
Cell a
3.6118
Å
Cell b
3.6118
Å
Cell c
8.0878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZnBC
C
2.00 · 25.0%
Zn
2.00 · 25.0%
B
2.00 · 25.0%
Ho
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-45.8150
eV
Raw total energy
-45.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.0995
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

HoB2C Ho(BC)2 Ho2BC2 HoZn3

Computed at

2018-10-13 02:40:28

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: agm002201050).

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 agm002201050
data_agm002201050
_cell_length_a     3.61177
_cell_length_b     3.61177
_cell_length_c     8.08784
_cell_angle_alpha  90.00023
_cell_angle_beta   89.99988
_cell_angle_gamma  90.00000
_cell_volume       105.50480
_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
  C1 C 0.75000 0.75000 0.13699 1.00000
  C2 C 0.25001 0.24999 0.86301 1.00000
  Zn1 Zn 0.75000 0.25001 0.50000 1.00000
  Zn2 Zn 0.25000 0.75001 0.50000 1.00000
  B1 B 0.25001 0.24999 0.68076 1.00000
  B2 B 0.75000 0.75002 0.31924 1.00000
  Ho1 Ho 0.75001 0.74999 0.84512 1.00000
  Ho2 Ho 0.25000 0.25000 0.15488 1.00000
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