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SrTh4(NiGe)10

Alexandria ALEX

Alex-ID: agm021109874 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SrTh4(NiGe)10
Alex-ID
agm021109874
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
431.33
ų
Cell a
24.9190
Å
Cell b
24.9190
Å
Cell c
24.9190
Å
α angle
170.39
°
β angle
170.39
°
γ angle
13.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTh4(NiGe)10
Sr
1.00 · 4.0%
Th
4.00 · 16.0%
Ni
10.00 · 40.0%
Ge
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.6655
eV/atom
Corrected total energy
-152.0284
eV
Raw total energy
-152.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.6765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Sr(NiGe)2 Th(NiGe)2

Computed at

2025-01-25 15:31:32

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: agm021109874).

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 agm021109874
data_agm021109874
_cell_length_a     24.91900
_cell_length_b     24.91900
_cell_length_c     24.91900
_cell_angle_alpha  170.38888
_cell_angle_beta   170.38888
_cell_angle_gamma  13.60821
_cell_volume       431.32695
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.60228 0.60228 0.00000 1.00000
  Th2 Th 0.20062 0.20062 0.00000 1.00000
  Th3 Th 0.79938 0.79938 0.00000 1.00000
  Th4 Th 0.39772 0.39772 0.00000 1.00000
  Ni1 Ni 0.55249 0.05249 0.50000 1.00000
  Ni2 Ni 0.15111 0.65111 0.50000 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.34889 0.84889 0.50000 1.00000
  Ni5 Ni 0.94751 0.44751 0.50000 1.00000
  Ni6 Ni 0.05249 0.55249 0.50000 1.00000
  Ni7 Ni 0.65111 0.15111 0.50000 1.00000
  Ni8 Ni 0.25000 0.75000 0.50000 1.00000
  Ni9 Ni 0.84889 0.34889 0.50000 1.00000
  Ni10 Ni 0.44751 0.94751 0.50000 1.00000
  Ge1 Ge 0.52859 0.52859 0.00000 1.00000
  Ge2 Ge 0.12774 0.12774 0.00000 1.00000
  Ge3 Ge 0.72648 0.72648 0.00000 1.00000
  Ge4 Ge 0.32533 0.32533 0.00000 1.00000
  Ge5 Ge 0.92431 0.92431 0.00000 1.00000
  Ge6 Ge 0.07569 0.07569 0.00000 1.00000
  Ge7 Ge 0.67467 0.67467 0.00000 1.00000
  Ge8 Ge 0.27352 0.27352 0.00000 1.00000
  Ge9 Ge 0.87226 0.87226 0.00000 1.00000
  Ge10 Ge 0.47141 0.47141 0.00000 1.00000
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