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LaNd2(Y2Ho)2

Alexandria ALEX

Alex-ID: agm004569232 · Space group: P-1 (#2)

Basic Information

Formula
LaNd2(Y2Ho)2
Alex-ID
agm004569232
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.44
ų
Cell a
6.8067
Å
Cell b
10.1510
Å
Cell c
6.6869
Å
α angle
120.89
°
β angle
126.77
°
γ angle
58.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(Y2Ho)2
La
1.00 · 11.1%
Nd
2.00 · 22.2%
Y
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
0.0756
eV/atom
Corrected total energy
-48.8013
eV
Raw total energy
-48.8013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4158
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

LaY2 Nd3(Y2Ho)2 Nd3(YHo2)2

Computed at

2022-06-19 23:20:33.532493

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: agm004569232).

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 agm004569232
data_agm004569232
_cell_length_a     6.80670
_cell_length_b     10.15103
_cell_length_c     6.68688
_cell_angle_alpha  120.88657
_cell_angle_beta   126.76603
_cell_angle_gamma  58.84622
_cell_volume       302.44315
_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
  Nd1 Nd 0.26401 0.65102 0.59438 1.00000
  Nd2 Nd 0.73599 0.34898 0.40562 1.00000
  Y1 Y 0.73753 0.87903 0.19667 1.00000
  Y2 Y 0.60820 0.75933 0.50566 1.00000
  Y3 Y 0.26247 0.12097 0.80333 1.00000
  Y4 Y 0.39180 0.24067 0.49434 1.00000
  Ho1 Ho 0.81514 0.45213 0.03637 1.00000
  Ho2 Ho 0.18486 0.54787 0.96363 1.00000
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