Navigation

HEAS Data Platform · Materials Science Database

Y4ErTm2

Alexandria ALEX

Alex-ID: agm017115420 · Space group: R3m (#160)

Basic Information

Formula
Y4ErTm2
Alex-ID
agm017115420
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
222.33
ų
Cell a
19.7223
Å
Cell b
19.7223
Å
Cell c
19.7223
Å
α angle
10.53
°
β angle
10.53
°
γ angle
10.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErTm2
Y
4.00 · 57.1%
Er
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-39.2543
eV
Raw total energy
-39.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.2658
Total magnetisation
1.0750
μB

Additional Information

Prototype ID

AB2C4_447_spg166

Decomposition

ErTm5 Y5Tm Y5Er

Computed at

2025-04-22 22:41:23

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: agm017115420).

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 agm017115420
data_agm017115420
_cell_length_a     19.72230
_cell_length_b     19.72230
_cell_length_c     19.72230
_cell_angle_alpha  10.52573
_cell_angle_beta   10.52573
_cell_angle_gamma  10.52573
_cell_volume       222.32640
_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 0.61673 0.61673 0.61673 1.00000
  Y2 Y 0.33209 0.33209 0.33209 1.00000
  Y3 Y 0.71349 0.71349 0.71349 1.00000
  Y4 Y 0.23475 0.23475 0.23475 1.00000
  Er1 Er 0.14162 0.14162 0.14162 1.00000
  Tm1 Tm 0.52096 0.52096 0.52096 1.00000
  Tm2 Tm 0.42798 0.42798 0.42798 1.00000
Get direct link