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Y2Er8Tm

Alexandria ALEX

Alex-ID: agm005833656 · Space group: P-1 (#2)

Basic Information

Formula
Y2Er8Tm
Alex-ID
agm005833656
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.73
ų
Cell a
6.5176
Å
Cell b
9.9678
Å
Cell c
11.1371
Å
α angle
33.86
°
β angle
64.37
°
γ angle
59.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er8Tm
Y
2.00 · 18.2%
Er
8.00 · 72.7%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.1182
eV/atom
Corrected total energy
-52.5997
eV
Raw total energy
-52.5997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2293_spg2

Decomposition

YEr5 Er5Tm Y5Er

Computed at

2023-10-02 00:22:19

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: agm005833656).

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 agm005833656
data_agm005833656
_cell_length_a     6.51764
_cell_length_b     9.96783
_cell_length_c     11.13710
_cell_angle_alpha  33.85753
_cell_angle_beta   64.37015
_cell_angle_gamma  59.06097
_cell_volume       345.72601
_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 0.83419 0.80988 0.68099 1.00000
  Y2 Y 0.16581 0.19012 0.31901 1.00000
  Er1 Er 0.36122 0.24803 0.95011 1.00000
  Er2 Er 0.77387 0.29520 0.56769 1.00000
  Er3 Er 0.25603 0.74511 0.84823 1.00000
  Er4 Er 0.74397 0.25489 0.15177 1.00000
  Er5 Er 0.22613 0.70480 0.43231 1.00000
  Er6 Er 0.63878 0.75197 0.04989 1.00000
  Er7 Er 0.66913 0.67688 0.54649 1.00000
  Er8 Er 0.33087 0.32312 0.45351 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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