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NdHo2Co6(B2C)3

Alexandria ALEX

Alex-ID: agm010892291 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdHo2Co6(B2C)3
Alex-ID
agm010892291
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.00
ų
Cell a
15.5892
Å
Cell b
15.5892
Å
Cell c
15.5892
Å
α angle
166.85
°
β angle
166.85
°
γ angle
18.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2Co6(B2C)3
Nd
1.00 · 5.6%
Ho
2.00 · 11.1%
Co
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.4134
eV/atom
Corrected total energy
-131.8498
eV
Raw total energy
-131.8498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.5165
Total magnetisation
0.2145
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Ho(CoB)4 HoCoC2 NdCoC2 Ho(CoB)2 Nd(BC)2

Computed at

2024-11-22 03:00:21.072898

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: agm010892291).

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 agm010892291
data_agm010892291
_cell_length_a     15.58916
_cell_length_b     15.58916
_cell_length_c     15.58916
_cell_angle_alpha  166.85223
_cell_angle_beta   166.85223
_cell_angle_gamma  18.63501
_cell_volume       195.99814
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.83260 0.83260 0.00000 1.00000
  Ho2 Ho 0.16740 0.16740 0.00000 1.00000
  Co1 Co 0.41578 0.91578 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.08422 0.58422 0.50000 1.00000
  Co4 Co 0.91578 0.41578 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.58422 0.08422 0.50000 1.00000
  B1 B 0.38184 0.38184 0.00000 1.00000
  B2 B 0.71590 0.71590 0.00000 1.00000
  B3 B 0.04930 0.04930 0.00000 1.00000
  B4 B 0.95070 0.95070 0.00000 1.00000
  B5 B 0.28410 0.28410 0.00000 1.00000
  B6 B 0.61816 0.61816 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33301 0.33301 0.00000 1.00000
  C3 C 0.66699 0.66699 0.00000 1.00000
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