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Sm3Er8Th

Alexandria ALEX

Alex-ID: agm006014935 · Space group: Immm (#71)

Basic Information

Formula
Sm3Er8Th
Alex-ID
agm006014935
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.13
ų
Cell a
8.6487
Å
Cell b
8.6487
Å
Cell c
8.6467
Å
α angle
98.19
°
β angle
136.88
°
γ angle
97.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Er8Th
Sm
3.00 · 25.0%
Er
8.00 · 66.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3229
eV/atom
Formation energy
0.3151
eV/atom
Corrected total energy
-54.3149
eV
Raw total energy
-54.3149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Er2Th SmEr2

Computed at

2023-09-15 00:52:07

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: agm006014935).

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 agm006014935
data_agm006014935
_cell_length_a     8.64872
_cell_length_b     8.64873
_cell_length_c     8.64675
_cell_angle_alpha  98.18743
_cell_angle_beta   136.87571
_cell_angle_gamma  97.34911
_cell_volume       411.12612
_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 0.50004 0.75820 0.25825 1.00000
  Sm2 Sm 0.49995 0.24180 0.74175 1.00000
  Sm3 Sm 1.00000 0.50000 0.50000 1.00000
  Er1 Er 0.49965 0.25217 0.24730 1.00000
  Er2 Er 0.50035 0.74772 0.75259 1.00000
  Er3 Er 0.99513 0.74776 0.24741 1.00000
  Er4 Er 0.00487 0.25235 0.75270 1.00000
  Er5 Er 0.17116 0.41999 0.24856 1.00000
  Er6 Er 0.82899 0.07739 0.24898 1.00000
  Er7 Er 0.82841 0.58001 0.75102 1.00000
  Er8 Er 0.17143 0.92260 0.75144 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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