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Y6Ho5Tm2

Alexandria ALEX

Alex-ID: agm005652667 · Space group: Pbam (#55)

Basic Information

Formula
Y6Ho5Tm2
Alex-ID
agm005652667
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
832.96
ų
Cell a
3.5592
Å
Cell b
11.6006
Å
Cell c
20.1741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ho5Tm2
Y
12.00 · 46.2%
Ho
10.00 · 38.5%
Tm
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.1044
eV/atom
Corrected total energy
-138.5134
eV
Raw total energy
-138.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2023-06-21 05:41:42.618908

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: agm005652667).

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 agm005652667
data_agm005652667
_cell_length_a     3.55918
_cell_length_b     11.60057
_cell_length_c     20.17411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.95946
_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 0.00000 0.08539 0.36912 1.00000
  Y2 Y 0.00000 0.91461 0.63088 1.00000
  Y3 Y 0.00000 0.58539 0.13088 1.00000
  Y4 Y 0.00000 0.41461 0.86912 1.00000
  Y5 Y 0.50000 0.32800 0.13660 1.00000
  Y6 Y 0.50000 0.67200 0.86340 1.00000
  Y7 Y 0.50000 0.82800 0.36340 1.00000
  Y8 Y 0.50000 0.17200 0.63660 1.00000
  Y9 Y 0.00000 0.55787 0.41843 1.00000
  Y10 Y 0.00000 0.44213 0.58157 1.00000
  Y11 Y 0.00000 0.05787 0.08157 1.00000
  Y12 Y 0.00000 0.94213 0.91843 1.00000
  Ho1 Ho 0.50000 0.30131 0.44992 1.00000
  Ho2 Ho 0.50000 0.69869 0.55008 1.00000
  Ho3 Ho 0.50000 0.80131 0.05008 1.00000
  Ho4 Ho 0.50000 0.19869 0.94992 1.00000
  Ho5 Ho 0.50000 0.59025 0.27218 1.00000
  Ho6 Ho 0.50000 0.40975 0.72782 1.00000
  Ho7 Ho 0.50000 0.09025 0.22782 1.00000
  Ho8 Ho 0.50000 0.90975 0.77218 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.33459 0.29114 1.00000
  Tm2 Tm 0.00000 0.66541 0.70886 1.00000
  Tm3 Tm 0.00000 0.83459 0.20886 1.00000
  Tm4 Tm 0.00000 0.16541 0.79114 1.00000
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