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LaNdNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010343013 · Space group: P4/mmm (#123)

Basic Information

Formula
LaNdNi4(B2C)2
Alex-ID
agm010343013
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.73
ų
Cell a
3.7436
Å
Cell b
3.7436
Å
Cell c
9.8992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdNi4(B2C)2
La
1.00 · 8.3%
Nd
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.4459
eV/atom
Corrected total energy
-83.3441
eV
Raw total energy
-83.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

LaNi2B2C NdNi2B2C

Computed at

2024-07-20 08:05:29.190475

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: agm010343013).

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 agm010343013
data_agm010343013
_cell_length_a     3.74363
_cell_length_b     3.74363
_cell_length_c     9.89916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.73421
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.24880 1.00000
  Ni2 Ni 0.50000 0.00000 0.75120 1.00000
  Ni3 Ni 0.50000 0.00000 0.24880 1.00000
  Ni4 Ni 0.00000 0.50000 0.75120 1.00000
  B1 B 0.50000 0.50000 0.34887 1.00000
  B2 B 0.00000 0.00000 0.84906 1.00000
  B3 B 0.00000 0.00000 0.15094 1.00000
  B4 B 0.50000 0.50000 0.65113 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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