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Y3Ho4Tm

Alexandria ALEX

Alex-ID: agm021303864 · Space group: Cm (#8)

Basic Information

Formula
Y3Ho4Tm
Alex-ID
agm021303864
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
254.31
ų
Cell a
6.6864
Å
Cell b
6.6864
Å
Cell c
12.5181
Å
α angle
62.08
°
β angle
117.92
°
γ angle
148.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho4Tm
Y
3.00 · 37.5%
Ho
4.00 · 50.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-42.1697
eV
Raw total energy
-42.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
14.0891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_29_spg38

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2025-03-02 05:17:38

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: agm021303864).

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 agm021303864
data_agm021303864
_cell_length_a     6.68637
_cell_length_b     6.68637
_cell_length_c     12.51812
_cell_angle_alpha  62.07620
_cell_angle_beta   117.92380
_cell_angle_gamma  148.66372
_cell_volume       254.30950
_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 0.12593 0.87407 0.97913 1.00000
  Y2 Y 0.12420 0.87580 0.47837 1.00000
  Y3 Y 0.87610 0.12390 0.52161 1.00000
  Ho1 Ho 0.62684 0.37316 0.73089 1.00000
  Ho2 Ho 0.62434 0.37566 0.22823 1.00000
  Ho3 Ho 0.37368 0.62632 0.26855 1.00000
  Ho4 Ho 0.37503 0.62497 0.77207 1.00000
  Tm1 Tm 0.87649 0.12351 0.02115 1.00000
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