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La4Ho4Hf3

Alexandria ALEX

Alex-ID: agm009442274 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La4Ho4Hf3
Alex-ID
agm009442274
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.55
ų
Cell a
6.0604
Å
Cell b
6.0604
Å
Cell c
16.2424
Å
α angle
89.44
°
β angle
89.44
°
γ angle
33.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ho4Hf3
La
4.00 · 36.4%
Ho
4.00 · 36.4%
Hf
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
0.1680
eV/atom
Corrected total energy
-66.0361
eV
Raw total energy
-66.0361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
14.6675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

La7Ho LaHo2 Hf

Computed at

2024-06-24 11:50:44.415410

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: agm009442274).

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 agm009442274
data_agm009442274
_cell_length_a     6.06040
_cell_length_b     6.06040
_cell_length_c     16.24236
_cell_angle_alpha  89.43833
_cell_angle_beta   89.43833
_cell_angle_gamma  33.19007
_cell_volume       326.54940
_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 0.45627 0.45627 0.82573 1.00000
  La2 La 0.36686 0.36686 0.44523 1.00000
  La3 La 0.63314 0.63314 0.55477 1.00000
  La4 La 0.54373 0.54373 0.17427 1.00000
  Ho1 Ho 0.71636 0.71636 0.90928 1.00000
  Ho2 Ho 0.28364 0.28364 0.09072 1.00000
  Ho3 Ho 0.10650 0.10650 0.35233 1.00000
  Ho4 Ho 0.89350 0.89350 0.64767 1.00000
  Hf1 Hf 0.17605 0.17605 0.73415 1.00000
  Hf2 Hf 0.82395 0.82395 0.26585 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
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