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Y3Er7Tm

Alexandria ALEX

Alex-ID: agm005962497 · Space group: P2/m (#10)

Basic Information

Formula
Y3Er7Tm
Alex-ID
agm005962497
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
350.52
ų
Cell a
5.4730
Å
Cell b
9.9052
Å
Cell c
8.8402
Å
α angle
106.60
°
β angle
128.27
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er7Tm
Y
3.00 · 27.3%
Er
7.00 · 63.6%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
0.1630
eV/atom
Corrected total energy
-54.0076
eV
Raw total energy
-54.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

YEr5 Er5Tm Y5Er

Computed at

2023-08-14 00:19:55.133847

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: agm005962497).

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 agm005962497
data_agm005962497
_cell_length_a     5.47303
_cell_length_b     9.90521
_cell_length_c     8.84025
_cell_angle_alpha  106.59746
_cell_angle_beta   128.26835
_cell_angle_gamma  89.97998
_cell_volume       350.51701
_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 0.28120 0.00349 0.78131 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.71880 0.99651 0.21869 1.00000
  Er1 Er 0.90791 0.82987 0.90792 1.00000
  Er2 Er 0.85718 0.70790 0.35721 1.00000
  Er3 Er 0.68150 0.36006 0.18151 1.00000
  Er4 Er 0.31850 0.63994 0.81849 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.14282 0.29210 0.64279 1.00000
  Er7 Er 0.09209 0.17013 0.09208 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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