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La2Y2Ho2Tm

Alexandria ALEX

Alex-ID: agm017805077 · Space group: R3m (#160)

Basic Information

Formula
La2Y2Ho2Tm
Alex-ID
agm017805077
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
230.28
ų
Cell a
3.6199
Å
Cell b
3.6199
Å
Cell c
20.3983
Å
α angle
84.90
°
β angle
95.10
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y2Ho2Tm
La
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-36.3287
eV
Raw total energy
-36.3287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9330
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

LaHoTm HoTm5 LaHo2 LaY2

Computed at

2025-04-19 10:47:06

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: agm017805077).

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 agm017805077
data_agm017805077
_cell_length_a     3.61990
_cell_length_b     3.61990
_cell_length_c     20.39828
_cell_angle_alpha  84.89598
_cell_angle_beta   95.10402
_cell_angle_gamma  119.98890
_cell_volume       230.28245
_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 0.42533 0.57467 0.50741 1.00000
  La2 La 0.14321 0.85679 0.66057 1.00000
  Y1 Y 0.33201 0.66799 0.22268 1.00000
  Y2 Y 0.23885 0.76115 0.94531 1.00000
  Ho1 Ho 0.85863 0.14137 0.80657 1.00000
  Ho2 Ho 0.71163 0.28837 0.36190 1.00000
  Tm1 Tm 0.95190 0.04810 0.08346 1.00000
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