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LaHo2Zn3

Alexandria ALEX

Alex-ID: agm042752085 · Space group: P-3m1 (#164)

Basic Information

Formula
LaHo2Zn3
Alex-ID
agm042752085
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
285.71
ų
Cell a
5.1191
Å
Cell b
5.1191
Å
Cell c
12.5899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo2Zn3
La
2.00 · 16.7%
Ho
4.00 · 33.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-39.5970
eV
Raw total energy
-39.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9423
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_4886_spg2

Decomposition

HoZn LaZn

Computed at

2025-03-07 22:20:50

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: agm042752085).

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 agm042752085
data_agm042752085
_cell_length_a     5.11906
_cell_length_b     5.11906
_cell_length_c     12.58985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       285.71410
_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
  La1 La 0.33333 0.66667 0.16706 1.00000
  La2 La 0.66667 0.33333 0.83294 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.66063 1.00000
  Ho3 Ho 0.66667 0.33333 0.33937 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.91512 1.00000
  Zn2 Zn 0.66667 0.33333 0.57971 1.00000
  Zn3 Zn 0.00000 0.00000 0.25893 1.00000
  Zn4 Zn 0.00000 0.00000 0.74107 1.00000
  Zn5 Zn 0.33333 0.66667 0.42029 1.00000
  Zn6 Zn 0.66667 0.33333 0.08488 1.00000
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