Navigation

HEAS Data Platform · Materials Science Database

Y4(ErTm)3

Alexandria ALEX

Alex-ID: agm005685952 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Y4(ErTm)3
Alex-ID
agm005685952
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
314.39
ų
Cell a
3.6959
Å
Cell b
9.2232
Å
Cell c
9.2232
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4(ErTm)3
Y
4.00 · 40.0%
Er
3.00 · 30.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-51.8378
eV
Raw total energy
-51.8378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
8.2221
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2023-06-29 09:17:39.130456

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: agm005685952).

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 agm005685952
data_agm005685952
_cell_length_a     3.69585
_cell_length_b     9.22318
_cell_length_c     9.22318
_cell_angle_alpha  90.01844
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.39499
_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 0.00000 0.62819 0.37181 1.00000
  Y2 Y 0.00000 0.37165 0.62835 1.00000
  Y3 Y 0.00000 0.87215 0.87168 1.00000
  Y4 Y 0.00000 0.12832 0.12785 1.00000
  Er1 Er 0.50000 0.82921 0.17079 1.00000
  Er2 Er 0.50000 0.32917 0.32927 1.00000
  Er3 Er 0.50000 0.67073 0.67083 1.00000
  Tm1 Tm 0.00000 0.49941 0.99964 1.00000
  Tm2 Tm 0.00000 0.00036 0.50059 1.00000
  Tm3 Tm 0.50000 0.17082 0.82918 1.00000
Get direct link