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Y8(HoTm)3

Alexandria ALEX

Alex-ID: agm005690673 · Space group: Immm (#71)

Basic Information

Formula
Y8(HoTm)3
Alex-ID
agm005690673
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.58
ų
Cell a
5.6081
Å
Cell b
9.5878
Å
Cell c
9.5878
Å
α angle
101.62
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8(HoTm)3
Y
8.00 · 57.1%
Ho
3.00 · 21.4%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-77.0911
eV
Raw total energy
-77.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
22.9001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

HoTm2 HoTm5 Y5Ho

Computed at

2023-06-29 11:53:42.132169

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: agm005690673).

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 agm005690673
data_agm005690673
_cell_length_a     5.60813
_cell_length_b     9.58784
_cell_length_c     9.58784
_cell_angle_alpha  101.62494
_cell_angle_beta   72.99024
_cell_angle_gamma  72.99024
_cell_volume       447.58422
_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 0.65789 0.11978 0.56436 1.00000
  Y2 Y 0.34211 0.88022 0.43564 1.00000
  Y3 Y 0.65789 0.56436 0.11978 1.00000
  Y4 Y 0.34211 0.43564 0.88022 1.00000
  Y5 Y 0.84122 0.76197 0.55537 1.00000
  Y6 Y 0.15878 0.23803 0.44463 1.00000
  Y7 Y 0.84122 0.55537 0.76197 1.00000
  Y8 Y 0.15878 0.44463 0.23803 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.82002 0.17998 1.00000
  Ho3 Ho 1.00000 0.17998 0.82002 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79860 0.20162 0.20162 1.00000
  Tm3 Tm 0.20140 0.79838 0.79838 1.00000
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