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Y3HoTm8

Alexandria ALEX

Alex-ID: agm018115166 · Space group: P1 (#1)

Basic Information

Formula
Y3HoTm8
Alex-ID
agm018115166
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
371.97
ų
Cell a
6.6212
Å
Cell b
7.1719
Å
Cell c
9.0805
Å
α angle
66.72
°
β angle
72.45
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoTm8
Y
3.00 · 25.0%
Ho
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-59.7422
eV
Raw total energy
-59.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.0199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_432_spg1

Decomposition

Y5Tm HoTm5 YTm2

Computed at

2025-01-25 09:23:34

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: agm018115166).

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 agm018115166
data_agm018115166
_cell_length_a     6.62120
_cell_length_b     7.17189
_cell_length_c     9.08045
_cell_angle_alpha  66.72465
_cell_angle_beta   72.45201
_cell_angle_gamma  74.29318
_cell_volume       371.97484
_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 0.44474 0.60804 0.80893 1.00000
  Y2 Y 0.22166 0.05383 0.53037 1.00000
  Y3 Y 0.55616 0.38697 0.19631 1.00000
  Ho1 Ho 0.77868 0.94135 0.47431 1.00000
  Tm1 Tm 0.55478 0.88753 0.19589 1.00000
  Tm2 Tm 0.89194 0.21942 0.86361 1.00000
  Tm3 Tm 0.22092 0.55335 0.53103 1.00000
  Tm4 Tm 0.88970 0.71981 0.86414 1.00000
  Tm5 Tm 0.11043 0.27567 0.14072 1.00000
  Tm6 Tm 0.77706 0.44307 0.47434 1.00000
  Tm7 Tm 0.44693 0.10815 0.80872 1.00000
  Tm8 Tm 0.10873 0.77593 0.14196 1.00000
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