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SmTh2(NiGe)6

Alexandria ALEX

Alex-ID: agm020408601 · Space group: I4/mmm (#139)

Basic Information

Formula
SmTh2(NiGe)6
Alex-ID
agm020408601
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
254.51
ų
Cell a
14.9126
Å
Cell b
14.9126
Å
Cell c
14.9126
Å
α angle
163.92
°
β angle
163.92
°
γ angle
22.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2(NiGe)6
Sm
1.00 · 6.7%
Th
2.00 · 13.3%
Ni
6.00 · 40.0%
Ge
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.7019
eV/atom
Corrected total energy
-92.5040
eV
Raw total energy
-92.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Th(NiGe)2 Sm(NiGe)2

Computed at

2024-12-11 05:56:47

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: agm020408601).

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 agm020408601
data_agm020408601
_cell_length_a     14.91260
_cell_length_b     14.91260
_cell_length_c     14.91260
_cell_angle_alpha  163.91562
_cell_angle_beta   163.91562
_cell_angle_gamma  22.82272
_cell_volume       254.50654
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33313 0.33313 0.00000 1.00000
  Th2 Th 0.66687 0.66687 0.00000 1.00000
  Ni1 Ni 0.91645 0.41645 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ni3 Ni 0.58355 0.08355 0.50000 1.00000
  Ni4 Ni 0.41645 0.91645 0.50000 1.00000
  Ni5 Ni 0.75000 0.25000 0.50000 1.00000
  Ni6 Ni 0.08355 0.58355 0.50000 1.00000
  Ge1 Ge 0.45632 0.45632 0.00000 1.00000
  Ge2 Ge 0.78947 0.78947 0.00000 1.00000
  Ge3 Ge 0.12230 0.12230 0.00000 1.00000
  Ge4 Ge 0.87770 0.87770 0.00000 1.00000
  Ge5 Ge 0.21053 0.21053 0.00000 1.00000
  Ge6 Ge 0.54368 0.54368 0.00000 1.00000
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