Navigation

HEAS Data Platform · Materials Science Database

Y4Er3Tm4

Alexandria ALEX

Alex-ID: agm005703295 · Space group: Immm (#71)

Basic Information

Formula
Y4Er3Tm4
Alex-ID
agm005703295
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.38
ų
Cell a
3.5232
Å
Cell b
4.9786
Å
Cell c
19.6432
Å
α angle
97.28
°
β angle
95.14
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Er3Tm4
Y
4.00 · 36.4%
Er
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-57.1364
eV
Raw total energy
-57.1364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0901
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2023-07-02 02:26:04.299886

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: agm005703295).

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 agm005703295
data_agm005703295
_cell_length_a     3.52321
_cell_length_b     4.97859
_cell_length_c     19.64320
_cell_angle_alpha  97.27793
_cell_angle_beta   95.14234
_cell_angle_gamma  89.98127
_cell_volume       340.38150
_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 0.54565 0.54563 0.09136 1.00000
  Y2 Y 0.45440 0.45442 0.90865 1.00000
  Y3 Y 0.81800 0.81829 0.63606 1.00000
  Y4 Y 0.18193 0.18172 0.36393 1.00000
  Er1 Er 0.63625 0.63597 0.27255 1.00000
  Er2 Er 0.36371 0.36406 0.72746 1.00000
  Er3 Er 1.00000 0.00000 0.99999 1.00000
  Tm1 Tm 0.09139 0.09115 0.18272 1.00000
  Tm2 Tm 0.27231 0.27254 0.54481 1.00000
  Tm3 Tm 0.72762 0.72749 0.45520 1.00000
  Tm4 Tm 0.90860 0.90887 0.81729 1.00000
Get direct link