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Sm3(ErTh2)2

Alexandria ALEX

Alex-ID: agm005663316 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(ErTh2)2
Alex-ID
agm005663316
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.60
ų
Cell a
9.5489
Å
Cell b
9.5489
Å
Cell c
8.9299
Å
α angle
103.69
°
β angle
103.69
°
γ angle
21.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ErTh2)2
Sm
3.00 · 33.3%
Er
2.00 · 22.2%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-52.7158
eV
Raw total energy
-52.7158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_712_spg12

Decomposition

Er2Th Sm SmTh4

Computed at

2023-07-03 13:22:11.523778

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: agm005663316).

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 agm005663316
data_agm005663316
_cell_length_a     9.54888
_cell_length_b     9.54888
_cell_length_c     8.92989
_cell_angle_alpha  103.68642
_cell_angle_beta   103.68642
_cell_angle_gamma  21.73193
_cell_volume       292.60243
_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 0.40754 0.40754 0.66555 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.59246 0.59246 0.33445 1.00000
  Er1 Er 0.26100 0.26100 0.33017 1.00000
  Er2 Er 0.73900 0.73900 0.66983 1.00000
  Th1 Th 0.33039 0.33039 0.99909 1.00000
  Th2 Th 0.66961 0.66961 0.00091 1.00000
  Th3 Th 0.07685 0.07685 0.66928 1.00000
  Th4 Th 0.92315 0.92315 0.33072 1.00000
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