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CaHo3Zn4

Alexandria ALEX

Alex-ID: agm058554416 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaHo3Zn4
Alex-ID
agm058554416
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
183.74
ų
Cell a
3.5735
Å
Cell b
3.5735
Å
Cell c
14.3886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo3Zn4
Ca
1.00 · 12.5%
Ho
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-23.4386
eV
Raw total energy
-23.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5882
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

CaHo3Zn4

Computed at

2025-01-22 08:09:38

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: agm058554416).

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 agm058554416
data_agm058554416
_cell_length_a     3.57351
_cell_length_b     3.57351
_cell_length_c     14.38860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.74208
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.25544 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.74456 1.00000
  Zn1 Zn 0.00000 0.00000 0.86282 1.00000
  Zn2 Zn 0.00000 0.00000 0.13718 1.00000
  Zn3 Zn 0.00000 0.00000 0.37699 1.00000
  Zn4 Zn 0.00000 0.00000 0.62301 1.00000
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