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ThSc4Ni10(B2C)5

Alexandria ALEX

Alex-ID: agm011040752 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ThSc4Ni10(B2C)5
Alex-ID
agm011040752
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.17
ų
Cell a
7.6765
Å
Cell b
7.6765
Å
Cell c
12.5652
Å
α angle
77.73
°
β angle
77.73
°
γ angle
25.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSc4Ni10(B2C)5
Th
1.00 · 3.3%
Sc
4.00 · 13.3%
Ni
10.00 · 33.3%
B
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.4760
eV/atom
Corrected total energy
-217.7616
eV
Raw total energy
-217.7616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
16.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

ThNi4B Th(Ni2B)6 Sc3(Ni10B3)2 ScB2 C

Computed at

2024-09-13 11:15:27.701055

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: agm011040752).

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 agm011040752
data_agm011040752
_cell_length_a     7.67655
_cell_length_b     7.67655
_cell_length_c     12.56516
_cell_angle_alpha  77.72663
_cell_angle_beta   77.72663
_cell_angle_gamma  25.68102
_cell_volume       313.16549
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.59806 0.59806 0.40086 1.00000
  Sc2 Sc 0.21079 0.21079 0.79608 1.00000
  Sc3 Sc 0.78921 0.78921 0.20392 1.00000
  Sc4 Sc 0.40194 0.40194 0.59914 1.00000
  Ni1 Ni 0.20115 0.20115 0.55040 1.00000
  Ni2 Ni 0.39666 0.39666 0.35366 1.00000
  Ni3 Ni 0.59725 0.59725 0.14806 1.00000
  Ni4 Ni 0.80071 0.80071 0.95145 1.00000
  Ni5 Ni 0.00090 0.00090 0.74461 1.00000
  Ni6 Ni 0.79885 0.79885 0.44960 1.00000
  Ni7 Ni 0.99910 0.99910 0.25539 1.00000
  Ni8 Ni 0.19929 0.19929 0.04855 1.00000
  Ni9 Ni 0.40275 0.40275 0.85194 1.00000
  Ni10 Ni 0.60334 0.60334 0.64634 1.00000
  B1 B 0.25272 0.25272 0.38433 1.00000
  B2 B 0.45388 0.45388 0.19023 1.00000
  B3 B 0.65946 0.65946 0.97636 1.00000
  B4 B 0.85870 0.85870 0.78374 1.00000
  B5 B 0.05840 0.05840 0.58109 1.00000
  B6 B 0.74728 0.74728 0.61567 1.00000
  B7 B 0.94160 0.94160 0.41891 1.00000
  B8 B 0.14130 0.14130 0.21626 1.00000
  B9 B 0.34054 0.34054 0.02364 1.00000
  B10 B 0.54612 0.54612 0.80977 1.00000
  C1 C 0.19383 0.19383 0.30365 1.00000
  C2 C 0.38683 0.38683 0.11785 1.00000
  C3 C 0.61317 0.61317 0.88215 1.00000
  C4 C 0.80617 0.80617 0.69635 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
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