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Y3(ErTm)4

Alexandria ALEX

Alex-ID: agm005694353 · Space group: Immm (#71)

Basic Information

Formula
Y3(ErTm)4
Alex-ID
agm005694353
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.95
ų
Cell a
3.5183
Å
Cell b
11.0804
Å
Cell c
10.7157
Å
α angle
121.13
°
β angle
99.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ErTm)4
Y
3.00 · 27.3%
Er
4.00 · 36.4%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
0.1779
eV/atom
Corrected total energy
-53.5701
eV
Raw total energy
-53.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
15.4176
Total magnetisation
0.1953
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2023-06-30 01:39:06.067891

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: agm005694353).

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 agm005694353
data_agm005694353
_cell_length_a     3.51829
_cell_length_b     11.08040
_cell_length_c     10.71567
_cell_angle_alpha  121.13265
_cell_angle_beta   99.44272
_cell_angle_gamma  90.00002
_cell_volume       350.94522
_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 0.89032 0.89032 0.78063 1.00000
  Y2 Y 0.10968 0.10968 0.21937 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.77986 0.27988 0.55975 1.00000
  Er2 Er 0.22014 0.72012 0.44025 1.00000
  Er3 Er 0.50000 0.79433 1.00000 1.00000
  Er4 Er 0.50000 0.20567 0.00000 1.00000
  Tm1 Tm 0.67089 0.43020 0.34171 1.00000
  Tm2 Tm 0.32911 0.08849 0.65829 1.00000
  Tm3 Tm 0.32911 0.56980 0.65829 1.00000
  Tm4 Tm 0.67089 0.91151 0.34171 1.00000
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