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HEAS Data Platform · Materials Science Database

DyScNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010347861 · Space group: P4/mmm (#123)

Basic Information

Formula
DyScNi4(B2C)2
Alex-ID
agm010347861
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.37
ų
Cell a
3.4722
Å
Cell b
3.4722
Å
Cell c
10.4821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScNi4(B2C)2
Dy
1.00 · 8.3%
Sc
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.4864
eV/atom
Corrected total energy
-85.0651
eV
Raw total energy
-85.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

DyNi2B2C Sc3(Ni10B3)2 ScB2 C

Computed at

2024-09-13 11:14:59.892559

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: agm010347861).

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 agm010347861
data_agm010347861
_cell_length_a     3.47220
_cell_length_b     3.47220
_cell_length_c     10.48205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.37349
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.25228 1.00000
  Ni2 Ni 0.00000 0.50000 0.74772 1.00000
  Ni3 Ni 0.00000 0.50000 0.25228 1.00000
  Ni4 Ni 0.50000 0.00000 0.74772 1.00000
  B1 B 0.00000 0.00000 0.35878 1.00000
  B2 B 0.50000 0.50000 0.85764 1.00000
  B3 B 0.50000 0.50000 0.14236 1.00000
  B4 B 0.00000 0.00000 0.64122 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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