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ScNi2Se3

Alexandria ALEX

Alex-ID: agm002314830 · Space group: P2_1/m (#11)

Basic Information

Formula
ScNi2Se3
Alex-ID
agm002314830
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
239.04
ų
Cell a
3.7561
Å
Cell b
6.3161
Å
Cell c
10.1516
Å
α angle
96.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNi2Se3
Sc
2.00 · 16.7%
Ni
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.7321
eV/atom
Corrected total energy
-65.5276
eV
Raw total energy
-65.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
12.4938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_169_spg11

Decomposition

Ni3Se2 Ni3Se4 Sc2Se3

Computed at

2019-01-13 11:25:32

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: agm002314830).

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 agm002314830
data_agm002314830
_cell_length_a     3.75608
_cell_length_b     6.31609
_cell_length_c     10.15159
_cell_angle_alpha  96.99480
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.04116
_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 0.25000 0.29723 0.68027 1.00000
  Sc2 Sc 0.75000 0.70276 0.31973 1.00000
  Ni1 Ni 0.25000 0.55668 0.08973 1.00000
  Ni2 Ni 0.75000 0.44333 0.91024 1.00000
  Ni3 Ni 0.75000 0.94534 0.56978 1.00000
  Ni4 Ni 0.25000 0.05467 0.43024 1.00000
  Se1 Se 0.75000 0.08719 0.79875 1.00000
  Se2 Se 0.25000 0.91280 0.20126 1.00000
  Se3 Se 0.75000 0.35931 0.13088 1.00000
  Se4 Se 0.25000 0.64069 0.86911 1.00000
  Se5 Se 0.25000 0.71965 0.53852 1.00000
  Se6 Se 0.75000 0.28036 0.46149 1.00000
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