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Y5Ho5Tm2

Alexandria ALEX

Alex-ID: agm005648162 · Space group: C2/m (#12)

Basic Information

Formula
Y5Ho5Tm2
Alex-ID
agm005648162
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.12
ų
Cell a
5.6141
Å
Cell b
5.5784
Å
Cell c
14.6314
Å
α angle
101.05
°
β angle
90.00
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ho5Tm2
Y
5.00 · 41.7%
Ho
5.00 · 41.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
0.1903
eV/atom
Corrected total energy
-61.8674
eV
Raw total energy
-61.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
21.3547
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2023-06-19 13:57:57.948487

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: agm005648162).

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 agm005648162
data_agm005648162
_cell_length_a     5.61406
_cell_length_b     5.57841
_cell_length_c     14.63137
_cell_angle_alpha  101.04790
_cell_angle_beta   89.99980
_cell_angle_gamma  120.21228
_cell_volume       386.11855
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.69065 0.38129 0.07746 1.00000
  Y3 Y 0.77173 0.54344 0.32664 1.00000
  Y4 Y 0.22827 0.45656 0.67336 1.00000
  Y5 Y 0.30935 0.61871 0.92254 1.00000
  Ho1 Ho 0.14501 0.29002 0.43949 1.00000
  Ho2 Ho 0.60726 0.21453 0.80750 1.00000
  Ho3 Ho 0.39274 0.78547 0.19250 1.00000
  Ho4 Ho 0.85499 0.70998 0.56051 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.93472 0.86947 0.78719 1.00000
  Tm2 Tm 0.06528 0.13053 0.21281 1.00000
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