Navigation

HEAS Data Platform · Materials Science Database

Y5Er2Tm

Alexandria ALEX

Alex-ID: agm045012930 · Space group: Fmm2 (#42)

Basic Information

Formula
Y5Er2Tm
Alex-ID
agm045012930
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
255.42
ų
Cell a
8.4252
Å
Cell b
7.2428
Å
Cell c
6.6882
Å
α angle
74.31
°
β angle
55.85
°
γ angle
49.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er2Tm
Y
5.00 · 62.5%
Er
2.00 · 25.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-45.9146
eV
Raw total energy
-45.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.4651
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5_980_spg1

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2025-03-02 05:31:08

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: agm045012930).

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 agm045012930
data_agm045012930
_cell_length_a     8.42516
_cell_length_b     7.24275
_cell_length_c     6.68822
_cell_angle_alpha  74.30609
_cell_angle_beta   55.85400
_cell_angle_gamma  49.83991
_cell_volume       255.42194
_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 0.76328 0.76328 0.73672 1.00000
  Y2 Y 0.68037 0.18195 0.31963 1.00000
  Y3 Y 0.18195 0.68037 0.81805 1.00000
  Y4 Y 0.26328 0.26328 0.23672 1.00000
  Y5 Y 0.67967 0.67967 0.32033 1.00000
  Er1 Er 0.76575 0.26272 0.73728 1.00000
  Er2 Er 0.26272 0.76575 0.23425 1.00000
  Tm1 Tm 0.18004 0.18004 0.81996 1.00000
Get direct link