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Sm2ErTh3

Alexandria ALEX

Alex-ID: agm005679035 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2ErTh3
Alex-ID
agm005679035
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
393.92
ų
Cell a
6.7519
Å
Cell b
11.3681
Å
Cell c
7.6581
Å
α angle
137.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErTh3
Sm
4.00 · 33.3%
Er
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
0.1934
eV/atom
Corrected total energy
-70.2335
eV
Raw total energy
-70.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0364
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_893_spg63

Decomposition

Er2Th Sm SmTh4

Computed at

2023-08-25 00:48:52.180971

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: agm005679035).

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 agm005679035
data_agm005679035
_cell_length_a     6.75187
_cell_length_b     11.36815
_cell_length_c     7.65815
_cell_angle_alpha  137.92135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.92126
_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 0.75000 0.43680 0.33403 1.00000
  Sm2 Sm 0.25000 0.56320 0.66597 1.00000
  Sm3 Sm 0.25000 0.89723 0.33403 1.00000
  Sm4 Sm 0.75000 0.10277 0.66597 1.00000
  Er1 Er 0.25000 0.22906 0.00000 1.00000
  Er2 Er 0.75000 0.77094 1.00000 1.00000
  Th1 Th 0.00000 0.16583 0.33165 1.00000
  Th2 Th 0.50000 0.83417 0.66835 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.00000 0.83417 0.66835 1.00000
  Th6 Th 0.50000 0.16583 0.33165 1.00000
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