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YHo4Tm3

Alexandria ALEX

Alex-ID: agm017116206 · Space group: C2/m (#12)

Basic Information

Formula
YHo4Tm3
Alex-ID
agm017116206
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.56
ų
Cell a
11.9112
Å
Cell b
11.9112
Å
Cell c
6.1105
Å
α angle
75.13
°
β angle
104.87
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo4Tm3
Y
1.00 · 12.5%
Ho
4.00 · 50.0%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-38.1640
eV
Raw total energy
-38.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
10.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_436_spg65

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2025-04-01 23:24:17

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: agm017116206).

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 agm017116206
data_agm017116206
_cell_length_a     11.91120
_cell_length_b     11.91120
_cell_length_c     6.11045
_cell_angle_alpha  75.12827
_cell_angle_beta   104.87173
_cell_angle_gamma  162.94417
_cell_volume       245.56149
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.87458 0.12542 0.53989 1.00000
  Ho2 Ho 0.12542 0.87458 0.46011 1.00000
  Ho3 Ho 0.75048 0.24952 0.75094 1.00000
  Ho4 Ho 0.24952 0.75048 0.24906 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.62492 0.37508 0.96052 1.00000
  Tm3 Tm 0.37508 0.62492 0.03948 1.00000
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