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Sm8ErTh2

Alexandria ALEX

Alex-ID: agm005877346 · Space group: C2/m (#12)

Basic Information

Formula
Sm8ErTh2
Alex-ID
agm005877346
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.17
ų
Cell a
6.0057
Å
Cell b
7.6557
Å
Cell c
9.3430
Å
α angle
111.43
°
β angle
105.36
°
γ angle
97.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8ErTh2
Sm
8.00 · 72.7%
Er
1.00 · 9.1%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
0.2015
eV/atom
Corrected total energy
-54.9795
eV
Raw total energy
-54.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Er2Th Sm SmTh4

Computed at

2023-09-30 05:47:24

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: agm005877346).

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 agm005877346
data_agm005877346
_cell_length_a     6.00572
_cell_length_b     7.65569
_cell_length_c     9.34299
_cell_angle_alpha  111.42633
_cell_angle_beta   105.35543
_cell_angle_gamma  97.94028
_cell_volume       372.17370
_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 0.15650 0.33283 0.23287 1.00000
  Sm2 Sm 0.92363 0.09995 0.76713 1.00000
  Sm3 Sm 0.71399 0.42062 1.00000 1.00000
  Sm4 Sm 0.70753 0.20753 0.41506 1.00000
  Sm5 Sm 0.29247 0.79247 0.58494 1.00000
  Sm6 Sm 0.28601 0.57938 0.00000 1.00000
  Sm7 Sm 0.07637 0.90005 0.23288 1.00000
  Sm8 Sm 0.84350 0.66717 0.76713 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.69290 0.69290 0.38580 1.00000
  Th2 Th 0.30710 0.30710 0.61420 1.00000
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