Navigation

HEAS Data Platform · Materials Science Database

Sm2Ho(ErTh)2

Alexandria ALEX

Alex-ID: agm004557366 · Space group: Immm (#71)

Basic Information

Formula
Sm2Ho(ErTh)2
Alex-ID
agm004557366
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.66
ų
Cell a
3.4829
Å
Cell b
14.4401
Å
Cell c
5.6087
Å
α angle
125.66
°
β angle
90.00
°
γ angle
96.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho(ErTh)2
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
2.00 · 28.6%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-37.3532
eV
Raw total energy
-37.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_200_spg71

Decomposition

HoErTh2 Ho2Th Sm Er2Th

Computed at

2022-06-23 03:03:11.582056

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: agm004557366).

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 agm004557366
data_agm004557366
_cell_length_a     3.48290
_cell_length_b     14.44014
_cell_length_c     5.60870
_cell_angle_alpha  125.65777
_cell_angle_beta   90.00000
_cell_angle_gamma  96.92660
_cell_volume       226.65609
_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 0.64430 0.28860 0.93301 1.00000
  Sm2 Sm 0.35570 0.71140 0.06699 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.79075 0.58150 0.37212 1.00000
  Er2 Er 0.20925 0.41850 0.62788 1.00000
  Th1 Th 0.43063 0.86126 0.79187 1.00000
  Th2 Th 0.56937 0.13874 0.20813 1.00000
Get direct link