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TbDyNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010343324 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbDyNi4(B2C)2
Alex-ID
agm010343324
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.70
ų
Cell a
3.5540
Å
Cell b
3.5540
Å
Cell c
10.3476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyNi4(B2C)2
Tb
1.00 · 8.3%
Dy
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.5115
eV/atom
Corrected total energy
-83.6670
eV
Raw total energy
-83.6670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

TbNi2B2C DyNi2B2C

Computed at

2024-08-25 00:09:31.753962

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: agm010343324).

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 agm010343324
data_agm010343324
_cell_length_a     3.55399
_cell_length_b     3.55399
_cell_length_c     10.34759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.69865
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.24974 1.00000
  Ni2 Ni 0.50000 0.00000 0.75026 1.00000
  Ni3 Ni 0.50000 0.00000 0.24974 1.00000
  Ni4 Ni 0.00000 0.50000 0.75026 1.00000
  B1 B 0.50000 0.50000 0.35574 1.00000
  B2 B 0.00000 0.00000 0.85579 1.00000
  B3 B 0.00000 0.00000 0.14421 1.00000
  B4 B 0.50000 0.50000 0.64426 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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