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SrSm3Th8

Alexandria ALEX

Alex-ID: agm012830141 · Space group: P1 (#1)

Basic Information

Formula
SrSm3Th8
Alex-ID
agm012830141
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
405.24
ų
Cell a
6.9798
Å
Cell b
7.2505
Å
Cell c
8.6257
Å
α angle
89.73
°
β angle
105.02
°
γ angle
105.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSm3Th8
Sr
1.00 · 8.3%
Sm
3.00 · 25.0%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.1484
eV/atom
Corrected total energy
-73.4581
eV
Raw total energy
-73.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_405_spg1

Decomposition

SmTh4 Sr Sm

Computed at

2024-06-01 20:18:44.871735

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: agm012830141).

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 agm012830141
data_agm012830141
_cell_length_a     6.97976
_cell_length_b     7.25054
_cell_length_c     8.62571
_cell_angle_alpha  89.72574
_cell_angle_beta   105.02467
_cell_angle_gamma  105.52083
_cell_volume       405.24490
_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
  Sr1 Sr 0.77206 0.81787 0.52601 1.00000
  Sm1 Sm 0.55678 0.50865 0.81108 1.00000
  Sm2 Sm 0.22821 0.17983 0.47271 1.00000
  Sm3 Sm 0.43648 0.47761 0.19034 1.00000
  Th1 Th 0.11556 0.65373 0.86311 1.00000
  Th2 Th 0.55552 0.01487 0.81335 1.00000
  Th3 Th 0.10992 0.15507 0.86536 1.00000
  Th4 Th 0.78287 0.31604 0.53176 1.00000
  Th5 Th 0.20762 0.66935 0.46647 1.00000
  Th6 Th 0.88360 0.84863 0.12544 1.00000
  Th7 Th 0.88768 0.34165 0.14467 1.00000
  Th8 Th 0.43165 0.98637 0.18626 1.00000
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