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Nd3Ho5C

Alexandria ALEX

Alex-ID: agm072398331 · Space group: Pm (#6)

Basic Information

Formula
Nd3Ho5C
Alex-ID
agm072398331
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
271.75
ų
Cell a
7.1801
Å
Cell b
5.8922
Å
Cell c
6.4234
Å
α angle
90.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho5C
Nd
3.00 · 33.3%
Ho
5.00 · 55.6%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-46.4391
eV
Raw total energy
-46.4391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
15.3511
Total magnetisation
0.0608
μB

Additional Information

Prototype ID

AB3C5_1080_spg1

Decomposition

NdHo2 Ho2C Nd

Computed at

2024-09-23 21:06:37.929111

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: agm072398331).

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 agm072398331
data_agm072398331
_cell_length_a     7.18008
_cell_length_b     5.89218
_cell_length_c     6.42345
_cell_angle_alpha  90.15231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.75155
_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 0.00000 0.36265 0.32001 1.00000
  Nd2 Nd 0.50000 0.85800 0.64705 1.00000
  Nd3 Nd 0.00000 0.85878 0.68417 1.00000
  Ho1 Ho 0.50000 0.36200 0.35036 1.00000
  Ho2 Ho 0.75496 0.87515 0.14750 1.00000
  Ho3 Ho 0.24494 0.34866 0.85347 1.00000
  Ho4 Ho 0.24504 0.87515 0.14750 1.00000
  Ho5 Ho 0.75506 0.34866 0.85347 1.00000
  C1 C 0.00000 0.11285 0.00245 1.00000
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