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Sm4Er3Th2

Alexandria ALEX

Alex-ID: agm005652687 · Space group: C2/c (#15)

Basic Information

Formula
Sm4Er3Th2
Alex-ID
agm005652687
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
583.46
ų
Cell a
6.1608
Å
Cell b
10.0205
Å
Cell c
10.0205
Å
α angle
72.07
°
β angle
83.90
°
γ angle
83.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Er3Th2
Sm
8.00 · 44.4%
Er
6.00 · 33.3%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1208
eV/atom
Corrected total energy
-92.6796
eV
Raw total energy
-92.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
27.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Er2Th Sm SmTh4

Computed at

2023-06-28 21:58:34.349792

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: agm005652687).

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 agm005652687
data_agm005652687
_cell_length_a     6.16080
_cell_length_b     10.02053
_cell_length_c     10.02053
_cell_angle_alpha  72.06623
_cell_angle_beta   83.90276
_cell_angle_gamma  83.90276
_cell_volume       583.45749
_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 0.51637 0.08782 0.81165 1.00000
  Sm2 Sm 0.98363 0.18835 0.91218 1.00000
  Sm3 Sm 0.48363 0.91218 0.18835 1.00000
  Sm4 Sm 0.01637 0.81165 0.08782 1.00000
  Sm5 Sm 0.65339 0.85020 0.58175 1.00000
  Sm6 Sm 0.84661 0.41825 0.14980 1.00000
  Sm7 Sm 0.34661 0.14980 0.41825 1.00000
  Sm8 Sm 0.15339 0.58175 0.85020 1.00000
  Er1 Er 0.08213 0.93951 0.72259 1.00000
  Er2 Er 0.41787 0.27741 0.06049 1.00000
  Er3 Er 0.91787 0.06049 0.27741 1.00000
  Er4 Er 0.58213 0.72259 0.93951 1.00000
  Er5 Er 0.25000 0.39237 0.60763 1.00000
  Er6 Er 0.75000 0.60763 0.39237 1.00000
  Th1 Th 0.18823 0.74854 0.47116 1.00000
  Th2 Th 0.31177 0.52884 0.25146 1.00000
  Th3 Th 0.81177 0.25146 0.52884 1.00000
  Th4 Th 0.68823 0.47116 0.74854 1.00000
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