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Y2Ho3Tm8

Alexandria ALEX

Alex-ID: agm005604756 · Space group: Immm (#71)

Basic Information

Formula
Y2Ho3Tm8
Alex-ID
agm005604756
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.70
ų
Cell a
5.5280
Å
Cell b
6.7191
Å
Cell c
11.8559
Å
α angle
106.46
°
β angle
103.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho3Tm8
Y
2.00 · 15.4%
Ho
3.00 · 23.1%
Tm
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
0.1676
eV/atom
Corrected total energy
-60.2552
eV
Raw total energy
-60.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_363_spg71

Decomposition

HoTm2 HoTm5 Y5Ho

Computed at

2023-06-16 15:38:24.529747

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: agm005604756).

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 agm005604756
data_agm005604756
_cell_length_a     5.52804
_cell_length_b     6.71910
_cell_length_c     11.85591
_cell_angle_alpha  106.46173
_cell_angle_beta   103.45260
_cell_angle_gamma  90.00024
_cell_volume       409.70383
_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
  Y1 Y 0.72312 0.72312 0.44624 1.00000
  Y2 Y 0.27688 0.27688 0.55376 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.26487 1.00000 1.00000
  Ho3 Ho 1.00000 0.73513 0.00000 1.00000
  Tm1 Tm 0.42523 0.42536 0.85072 1.00000
  Tm2 Tm 0.57477 0.57464 0.14928 1.00000
  Tm3 Tm 0.31700 0.81715 0.63430 1.00000
  Tm4 Tm 0.68300 0.18285 0.36570 1.00000
  Tm5 Tm 0.15168 0.89055 0.30303 1.00000
  Tm6 Tm 0.15168 0.41249 0.30304 1.00000
  Tm7 Tm 0.84832 0.58751 0.69696 1.00000
  Tm8 Tm 0.84832 0.10945 0.69697 1.00000
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