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TbThNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010270146 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbThNi4(B2C)2
Alex-ID
agm010270146
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
134.91
ų
Cell a
3.6560
Å
Cell b
3.6560
Å
Cell c
10.0931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbThNi4(B2C)2
Tb
1.00 · 8.3%
Th
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.4912
eV/atom
Corrected total energy
-86.2422
eV
Raw total energy
-86.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

TbTh4Ni10(B2C)5 TbNi2B2C

Computed at

2024-09-14 11:35:01.206682

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: agm010270146).

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 agm010270146
data_agm010270146
_cell_length_a     3.65601
_cell_length_b     3.65601
_cell_length_c     10.09311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.90827
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.25177 1.00000
  Ni2 Ni 0.50000 0.00000 0.74823 1.00000
  Ni3 Ni 0.50000 0.00000 0.25177 1.00000
  Ni4 Ni 0.00000 0.50000 0.74823 1.00000
  B1 B 0.50000 0.50000 0.35253 1.00000
  B2 B 0.00000 0.00000 0.85003 1.00000
  B3 B 0.00000 0.00000 0.14997 1.00000
  B4 B 0.50000 0.50000 0.64747 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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