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Y(Er3Tm2)2

Alexandria ALEX

Alex-ID: agm003662934 · Space group: I-42m (#121)

Basic Information

Formula
Y(Er3Tm2)2
Alex-ID
agm003662934
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
366.17
ų
Cell a
7.4562
Å
Cell b
7.4562
Å
Cell c
8.4368
Å
α angle
116.22
°
β angle
116.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Er3Tm2)2
Y
1.00 · 9.1%
Er
6.00 · 54.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4596
eV/atom
Formation energy
0.4507
eV/atom
Corrected total energy
-46.7680
eV
Raw total energy
-46.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4198
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2022-04-08 14:48:44.861298

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: agm003662934).

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 agm003662934
data_agm003662934
_cell_length_a     7.45616
_cell_length_b     7.45616
_cell_length_c     8.43681
_cell_angle_alpha  116.22404
_cell_angle_beta   116.22404
_cell_angle_gamma  90.00000
_cell_volume       366.17456
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.92411 0.44661 0.37072 1.00000
  Er2 Er 0.44661 0.92411 0.37072 1.00000
  Er3 Er 0.55339 0.55339 0.62928 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.07589 0.07589 0.62928 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.08222 0.75856 0.84078 1.00000
  Tm2 Tm 0.91778 0.91778 0.15922 1.00000
  Tm3 Tm 0.75856 0.08222 0.84078 1.00000
  Tm4 Tm 0.24144 0.24144 0.15922 1.00000
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