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Y6Ho3Er2Tm

Alexandria ALEX

Alex-ID: agm004634005 · Space group: C2/m (#12)

Basic Information

Formula
Y6Ho3Er2Tm
Alex-ID
agm004634005
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.82
ų
Cell a
6.1327
Å
Cell b
6.1327
Å
Cell c
11.7401
Å
α angle
94.98
°
β angle
94.98
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ho3Er2Tm
Y
6.00 · 50.0%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-65.8100
eV
Raw total energy
-65.8100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
17.7721
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Y5Ho Er2Tm Ho7Er2 ErTm2

Computed at

2022-06-30 20:10:58.293919

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: agm004634005).

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 agm004634005
data_agm004634005
_cell_length_a     6.13273
_cell_length_b     6.13273
_cell_length_c     11.74006
_cell_angle_alpha  94.98349
_cell_angle_beta   94.98349
_cell_angle_gamma  119.93921
_cell_volume       376.81800
_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 0.91697 0.58372 0.75060 1.00000
  Y2 Y 0.74981 0.74981 0.24943 1.00000
  Y3 Y 0.08303 0.41628 0.24940 1.00000
  Y4 Y 0.58372 0.91697 0.75060 1.00000
  Y5 Y 0.25019 0.25019 0.75057 1.00000
  Y6 Y 0.41628 0.08303 0.24940 1.00000
  Ho1 Ho 0.16663 0.83337 0.50000 1.00000
  Ho2 Ho 0.83337 0.16663 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33334 0.66666 0.00000 1.00000
  Er2 Er 0.66666 0.33334 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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