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Y2HoTm4

Alexandria ALEX

Alex-ID: agm015564009 · Space group: R-3m (#166)

Basic Information

Formula
Y2HoTm4
Alex-ID
agm015564009
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.42
ų
Cell a
19.7270
Å
Cell b
19.7270
Å
Cell c
19.7270
Å
α angle
10.38
°
β angle
10.38
°
γ angle
10.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoTm4
Y
2.00 · 28.6%
Ho
1.00 · 14.3%
Tm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-35.2485
eV
Raw total energy
-35.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3826
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

Y5Tm HoTm5 Y5Ho

Computed at

2025-01-22 03:42:39

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: agm015564009).

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 agm015564009
data_agm015564009
_cell_length_a     19.72695
_cell_length_b     19.72695
_cell_length_c     19.72695
_cell_angle_alpha  10.38002
_cell_angle_beta   10.38002
_cell_angle_gamma  10.38002
_cell_volume       216.41690
_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 0.40477 0.40477 0.40477 1.00000
  Y2 Y 0.59523 0.59523 0.59523 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.31008 0.31008 0.31008 1.00000
  Tm2 Tm 0.11938 0.11938 0.11938 1.00000
  Tm3 Tm 0.68992 0.68992 0.68992 1.00000
  Tm4 Tm 0.88062 0.88062 0.88062 1.00000
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