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Sc2Ni12As7

Alexandria ALEX

Alex-ID: agm030652322 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Sc2Ni12As7
Alex-ID
agm030652322
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
284.90
ų
Cell a
9.3920
Å
Cell b
9.3920
Å
Cell c
3.7294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ni12As7
Sc
2.00 · 9.5%
Ni
12.00 · 57.1%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.4859
eV/atom
Corrected total energy
-124.8212
eV
Raw total energy
-124.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

ScNi5As3 Sc(Ni2As)2 Ni11As8

Computed at

2024-11-08 21:41:59.554290

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: agm030652322).

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 agm030652322
data_agm030652322
_cell_length_a     9.39204
_cell_length_b     9.39204
_cell_length_c     3.72939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       284.89759
_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
  Sc1 Sc 0.66667 0.33333 0.75030 1.00000
  Sc2 Sc 0.33333 0.66667 0.24970 1.00000
  Ni1 Ni 0.56503 0.94398 0.74975 1.00000
  Ni2 Ni 0.05602 0.62106 0.74975 1.00000
  Ni3 Ni 0.37894 0.43497 0.74975 1.00000
  Ni4 Ni 0.43497 0.05602 0.25025 1.00000
  Ni5 Ni 0.94398 0.37894 0.25025 1.00000
  Ni6 Ni 0.62106 0.56503 0.25025 1.00000
  Ni7 Ni 0.85502 0.74028 0.76317 1.00000
  Ni8 Ni 0.25972 0.11474 0.76317 1.00000
  Ni9 Ni 0.88526 0.14498 0.76317 1.00000
  Ni10 Ni 0.14498 0.25972 0.23683 1.00000
  Ni11 Ni 0.74028 0.88526 0.23683 1.00000
  Ni12 Ni 0.11474 0.85502 0.23683 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.58591 0.70700 0.74645 1.00000
  As3 As 0.29300 0.87891 0.74645 1.00000
  As4 As 0.12109 0.41409 0.74645 1.00000
  As5 As 0.41409 0.29300 0.25355 1.00000
  As6 As 0.70700 0.12109 0.25355 1.00000
  As7 As 0.87891 0.58591 0.25355 1.00000
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