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Y12HoTm5

Alexandria ALEX

Alex-ID: agm064736780 · Space group: Amm2 (#38)

Basic Information

Formula
Y12HoTm5
Alex-ID
agm064736780
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
575.41
ų
Cell a
10.8622
Å
Cell b
10.8622
Å
Cell c
5.6297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12HoTm5
Y
12.00 · 66.7%
Ho
1.00 · 5.6%
Tm
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-104.4680
eV
Raw total energy
-104.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
36.2085
Total magnetisation
0.0159
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

Y5Tm HoTm5 Y5Ho

Computed at

2025-01-07 04:45:30

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: agm064736780).

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 agm064736780
data_agm064736780
_cell_length_a     10.86221
_cell_length_b     10.86221
_cell_length_c     5.62973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97155
_cell_volume       575.41266
_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 0.80699 0.86150 0.50000 1.00000
  Y2 Y 0.13850 0.19301 0.50000 1.00000
  Y3 Y 0.69266 0.63785 0.00000 1.00000
  Y4 Y 0.36215 0.30734 0.00000 1.00000
  Y5 Y 0.35984 0.97116 0.00000 1.00000
  Y6 Y 0.02884 0.64016 0.00000 1.00000
  Y7 Y 0.02648 0.30500 0.00000 1.00000
  Y8 Y 0.69500 0.97352 0.00000 1.00000
  Y9 Y 0.47172 0.85940 0.50000 1.00000
  Y10 Y 0.80493 0.52577 0.50000 1.00000
  Y11 Y 0.14060 0.52828 0.50000 1.00000
  Y12 Y 0.47423 0.19507 0.50000 1.00000
  Ho1 Ho 0.02870 0.97130 0.00000 1.00000
  Tm1 Tm 0.47170 0.52830 0.50000 1.00000
  Tm2 Tm 0.13850 0.86150 0.50000 1.00000
  Tm3 Tm 0.80481 0.19519 0.50000 1.00000
  Tm4 Tm 0.69538 0.30462 0.00000 1.00000
  Tm5 Tm 0.36207 0.63793 0.00000 1.00000
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