Navigation

HEAS Data Platform · Materials Science Database

La3(YHo4)2

Alexandria ALEX

Alex-ID: agm005602973 · Space group: P-1 (#2)

Basic Information

Formula
La3(YHo4)2
Alex-ID
agm005602973
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.42
ų
Cell a
6.2206
Å
Cell b
6.2077
Å
Cell c
13.8798
Å
α angle
68.10
°
β angle
121.58
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(YHo4)2
La
3.00 · 23.1%
Y
2.00 · 15.4%
Ho
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-63.9411
eV
Raw total energy
-63.9411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

LaY2 YHo8 LaHo2

Computed at

2023-06-16 16:45:23.149248

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: agm005602973).

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 agm005602973
data_agm005602973
_cell_length_a     6.22062
_cell_length_b     6.20769
_cell_length_c     13.87976
_cell_angle_alpha  68.09974
_cell_angle_beta   121.57733
_cell_angle_gamma  99.70745
_cell_volume       423.42311
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.45895 0.30765 0.92042 1.00000
  La3 La 0.54105 0.69235 0.07958 1.00000
  Y1 Y 0.76784 0.84608 0.53745 1.00000
  Y2 Y 0.23216 0.15392 0.46255 1.00000
  Ho1 Ho 0.08415 0.37814 0.15941 1.00000
  Ho2 Ho 0.91585 0.62186 0.84059 1.00000
  Ho3 Ho 0.15980 0.76621 0.31161 1.00000
  Ho4 Ho 0.84020 0.23379 0.68839 1.00000
  Ho5 Ho 0.37616 0.92742 0.76386 1.00000
  Ho6 Ho 0.30560 0.53996 0.61317 1.00000
  Ho7 Ho 0.69440 0.46004 0.38683 1.00000
  Ho8 Ho 0.62384 0.07258 0.23614 1.00000
Get direct link