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Nd2ErNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010884101 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2ErNi6(B2C)3
Alex-ID
agm010884101
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.10
ų
Cell a
15.3031
Å
Cell b
15.3031
Å
Cell c
15.3031
Å
α angle
166.30
°
β angle
166.30
°
γ angle
19.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErNi6(B2C)3
Nd
2.00 · 11.1%
Er
1.00 · 5.6%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4623
eV/atom
Corrected total energy
-124.8694
eV
Raw total energy
-124.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

ErNi2B2C NdNi2B2C

Computed at

2024-05-11 20:05:51.854355

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: agm010884101).

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 agm010884101
data_agm010884101
_cell_length_a     15.30312
_cell_length_b     15.30312
_cell_length_c     15.30312
_cell_angle_alpha  166.29652
_cell_angle_beta   166.29652
_cell_angle_gamma  19.42641
_cell_volume       201.10123
_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
  Nd1 Nd 0.83385 0.83385 0.00000 1.00000
  Nd2 Nd 0.16615 0.16615 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41771 0.91771 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08229 0.58229 0.50000 1.00000
  Ni4 Ni 0.91771 0.41771 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58229 0.08229 0.50000 1.00000
  B1 B 0.38335 0.38335 0.00000 1.00000
  B2 B 0.71602 0.71602 0.00000 1.00000
  B3 B 0.04948 0.04948 0.00000 1.00000
  B4 B 0.95052 0.95052 0.00000 1.00000
  B5 B 0.28398 0.28398 0.00000 1.00000
  B6 B 0.61665 0.61665 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33371 0.33371 0.00000 1.00000
  C3 C 0.66629 0.66629 0.00000 1.00000
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