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Y3Ho6Er2Tm

Alexandria ALEX

Alex-ID: agm018653571 · Space group: P-31m (#162)

Basic Information

Formula
Y3Ho6Er2Tm
Alex-ID
agm018653571
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
373.32
ų
Cell a
6.1485
Å
Cell b
6.1485
Å
Cell c
11.4025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho6Er2Tm
Y
3.00 · 25.0%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-60.3645
eV
Raw total energy
-60.3645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
16.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_387_spg12

Decomposition

Y5Ho Ho7Er2 ErTm5 ErTm2

Computed at

2025-03-02 05:18:45

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: agm018653571).

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 agm018653571
data_agm018653571
_cell_length_a     6.14854
_cell_length_b     6.14854
_cell_length_c     11.40254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       373.31573
_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 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33308 0.00000 0.24789 1.00000
  Ho2 Ho 0.33308 0.33308 0.75211 1.00000
  Ho3 Ho 0.66692 0.00000 0.75211 1.00000
  Ho4 Ho 0.00000 0.33308 0.24789 1.00000
  Ho5 Ho 0.66692 0.66692 0.24789 1.00000
  Ho6 Ho 0.00000 0.66692 0.75211 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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