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LaHo3(NiGe)4

Alexandria ALEX

Alex-ID: agm020862014 · Space group: Pm (#6)

Basic Information

Formula
LaHo3(NiGe)4
Alex-ID
agm020862014
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
220.64
ų
Cell a
4.2813
Å
Cell b
7.0912
Å
Cell c
7.2676
Å
α angle
89.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo3(NiGe)4
La
1.00 · 8.3%
Ho
3.00 · 25.0%
Ni
4.00 · 33.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.7660
eV/atom
Corrected total energy
-69.4598
eV
Raw total energy
-69.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
9.0665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4_28_spg6

Decomposition

LaNiGe HoNiGe

Computed at

2024-10-27 06:31:22.006232

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: agm020862014).

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 agm020862014
data_agm020862014
_cell_length_a     4.28134
_cell_length_b     7.09121
_cell_length_c     7.26756
_cell_angle_alpha  89.75822
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.64046
_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 0.50000 0.50958 0.79373 1.00000
  Ho1 Ho 0.50000 0.00664 0.70361 1.00000
  Ho2 Ho 0.00000 0.48735 0.21831 1.00000
  Ho3 Ho 0.00000 0.98787 0.29237 1.00000
  Ni1 Ni 0.50000 0.29993 0.41420 1.00000
  Ni2 Ni 0.50000 0.81886 0.08449 1.00000
  Ni3 Ni 0.00000 0.71829 0.57682 1.00000
  Ni4 Ni 0.00000 0.18637 0.92228 1.00000
  Ge1 Ge 0.50000 0.19016 0.09027 1.00000
  Ge2 Ge 0.50000 0.69817 0.40426 1.00000
  Ge3 Ge 0.00000 0.81130 0.91546 1.00000
  Ge4 Ge 0.00000 0.28549 0.58420 1.00000
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