Navigation

HEAS Data Platform · Materials Science Database

SmHo2(ErTm)2

Alexandria ALEX

Alex-ID: agm017257186 · Space group: I4/mmm (#139)

Basic Information

Formula
SmHo2(ErTm)2
Alex-ID
agm017257186
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.16
ų
Cell a
17.6319
Å
Cell b
17.6319
Å
Cell c
17.6319
Å
α angle
168.55
°
β angle
168.55
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2(ErTm)2
Sm
1.00 · 14.3%
Ho
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-31.7750
eV
Raw total energy
-31.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Er2Tm Sm3(Ho2Er)2 Sm2Ho7 ErTm2

Computed at

2025-05-29 21:22:04

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: agm017257186).

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 agm017257186
data_agm017257186
_cell_length_a     17.63193
_cell_length_b     17.63193
_cell_length_c     17.63193
_cell_angle_alpha  168.54574
_cell_angle_beta   168.54574
_cell_angle_gamma  16.22598
_cell_volume       216.15900
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.71437 0.71437 0.00000 1.00000
  Ho2 Ho 0.28563 0.28563 0.00000 1.00000
  Er1 Er 0.57298 0.57298 0.00000 1.00000
  Er2 Er 0.42702 0.42702 0.00000 1.00000
  Tm1 Tm 0.85638 0.85638 0.00000 1.00000
  Tm2 Tm 0.14362 0.14362 0.00000 1.00000
Get direct link