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La4Y4Ho3

Alexandria ALEX

Alex-ID: agm003380488 · Space group: Immm (#71)

Basic Information

Formula
La4Y4Ho3
Alex-ID
agm003380488
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.66
ų
Cell a
3.5405
Å
Cell b
5.7123
Å
Cell c
18.5351
Å
α angle
81.15
°
β angle
84.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Y4Ho3
La
4.00 · 36.4%
Y
4.00 · 36.4%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-58.5896
eV
Raw total energy
-58.5896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

La7Y LaY2 LaHo2

Computed at

2022-02-09 08:41:46.246070

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: agm003380488).

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 agm003380488
data_agm003380488
_cell_length_a     3.54050
_cell_length_b     5.71227
_cell_length_c     18.53509
_cell_angle_alpha  81.14643
_cell_angle_beta   84.52612
_cell_angle_gamma  90.00483
_cell_volume       368.66155
_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 0.54619 0.54718 0.90782 1.00000
  La2 La 0.45386 0.45281 0.09218 1.00000
  La3 La 0.32061 0.82089 0.35814 1.00000
  La4 La 0.67942 0.17916 0.64187 1.00000
  Y1 Y 0.59127 0.09164 0.81836 1.00000
  Y2 Y 0.26748 0.26741 0.46510 1.00000
  Y3 Y 0.73247 0.73264 0.53492 1.00000
  Y4 Y 0.40881 0.90837 0.18158 1.00000
  Ho1 Ho 0.13734 0.63713 0.72618 1.00000
  Ho2 Ho 0.86265 0.36288 0.27392 1.00000
  Ho3 Ho 0.00006 0.00001 0.99994 1.00000
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