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CaSc2Ni6(B2C)3

Alexandria ALEX

Alex-ID: agm010891815 · Space group: I4/mmm (#139)

Basic Information

Formula
CaSc2Ni6(B2C)3
Alex-ID
agm010891815
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.54
ų
Cell a
16.0042
Å
Cell b
16.0042
Å
Cell c
16.0042
Å
α angle
167.65
°
β angle
167.65
°
γ angle
17.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc2Ni6(B2C)3
Ca
1.00 · 5.6%
Sc
2.00 · 11.1%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.4188
eV/atom
Corrected total energy
-124.6426
eV
Raw total energy
-124.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
6.0695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Sc3(Ni10B3)2 ScB2 Ca(BC)2 C

Computed at

2024-04-12 20:52:21

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: agm010891815).

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 agm010891815
data_agm010891815
_cell_length_a     16.00420
_cell_length_b     16.00420
_cell_length_c     16.00420
_cell_angle_alpha  167.64894
_cell_angle_beta   167.64894
_cell_angle_gamma  17.50120
_cell_volume       187.54173
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.83266 0.83266 0.00000 1.00000
  Sc2 Sc 0.16734 0.16734 0.00000 1.00000
  Ni1 Ni 0.41574 0.91574 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08426 0.58426 0.50000 1.00000
  Ni4 Ni 0.91574 0.41574 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58426 0.08426 0.50000 1.00000
  B1 B 0.38001 0.38001 0.00000 1.00000
  B2 B 0.71365 0.71365 0.00000 1.00000
  B3 B 0.04646 0.04646 0.00000 1.00000
  B4 B 0.95354 0.95354 0.00000 1.00000
  B5 B 0.28635 0.28635 0.00000 1.00000
  B6 B 0.61999 0.61999 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33319 0.33319 0.00000 1.00000
  C3 C 0.66681 0.66681 0.00000 1.00000
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