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Ca2HoZn3

Alexandria ALEX

Alex-ID: agm041069579 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2HoZn3
Alex-ID
agm041069579
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
142.97
ų
Cell a
5.1221
Å
Cell b
5.1221
Å
Cell c
6.2924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HoZn3
Ca
2.00 · 33.3%
Ho
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.2693
eV/atom
Corrected total energy
-14.0334
eV
Raw total energy
-14.0334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

CaHo3Zn4 CaZn

Computed at

2025-04-13 15:13:45

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: agm041069579).

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 agm041069579
data_agm041069579
_cell_length_a     5.12211
_cell_length_b     5.12211
_cell_length_c     6.29240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.96996
_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 0.66667 0.33333 0.83603 1.00000
  Ca2 Ca 0.33333 0.66667 0.16397 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.34616 1.00000
  Zn3 Zn 0.33333 0.66667 0.65384 1.00000
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