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Y3Er4Tm5

Alexandria ALEX

Alex-ID: agm005694774 · Space group: P-1 (#2)

Basic Information

Formula
Y3Er4Tm5
Alex-ID
agm005694774
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.48
ų
Cell a
7.0419
Å
Cell b
11.1108
Å
Cell c
12.6659
Å
α angle
151.30
°
β angle
56.29
°
γ angle
129.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er4Tm5
Y
3.00 · 25.0%
Er
4.00 · 33.3%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-59.6700
eV
Raw total energy
-59.6700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.7757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2023-06-29 15:00:52.216019

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: agm005694774).

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 agm005694774
data_agm005694774
_cell_length_a     7.04191
_cell_length_b     11.11075
_cell_length_c     12.66590
_cell_angle_alpha  151.30090
_cell_angle_beta   56.29299
_cell_angle_gamma  129.25827
_cell_volume       368.47736
_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 0.58456 0.16805 0.33364 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.41544 0.83195 0.66636 1.00000
  Er1 Er 0.91692 0.83434 0.66802 1.00000
  Er2 Er 0.83204 0.66501 0.83323 1.00000
  Er3 Er 0.16796 0.33499 0.16677 1.00000
  Er4 Er 0.08308 0.16566 0.33198 1.00000
  Tm1 Tm 0.33190 0.66731 0.83494 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.74975 0.50180 0.00126 1.00000
  Tm4 Tm 0.25025 0.49820 0.99874 1.00000
  Tm5 Tm 0.66810 0.33269 0.16506 1.00000
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