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Er(Tm3Th2)2

Alexandria ALEX

Alex-ID: agm003662654 · Space group: I-42m (#121)

Basic Information

Formula
Er(Tm3Th2)2
Alex-ID
agm003662654
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
391.53
ų
Cell a
7.7899
Å
Cell b
7.7899
Å
Cell c
8.4835
Å
α angle
117.33
°
β angle
117.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tm3Th2)2
Er
1.00 · 9.1%
Tm
6.00 · 54.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5490
eV/atom
Formation energy
0.5303
eV/atom
Corrected total energy
-55.2480
eV
Raw total energy
-55.2480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2406
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

ErTm5 ErTmTh2 Tm2Th

Computed at

2022-04-08 11:11:45.937207

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: agm003662654).

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 agm003662654
data_agm003662654
_cell_length_a     7.78989
_cell_length_b     7.78989
_cell_length_c     8.48353
_cell_angle_alpha  117.33024
_cell_angle_beta   117.33024
_cell_angle_gamma  90.00000
_cell_volume       391.52605
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.92841 0.42782 0.35623 1.00000
  Tm2 Tm 0.42782 0.92841 0.35623 1.00000
  Tm3 Tm 0.57218 0.57218 0.64377 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.07159 0.07159 0.64377 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.09357 0.75676 0.85033 1.00000
  Th2 Th 0.90643 0.90643 0.14967 1.00000
  Th3 Th 0.75676 0.09357 0.85033 1.00000
  Th4 Th 0.24324 0.24324 0.14967 1.00000
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