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NdHo5Cr4

Alexandria ALEX

Alex-ID: agm013095019 · Space group: C2/m (#12)

Basic Information

Formula
NdHo5Cr4
Alex-ID
agm013095019
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.15
ų
Cell a
7.9507
Å
Cell b
7.9507
Å
Cell c
9.9005
Å
α angle
72.14
°
β angle
72.14
°
γ angle
24.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo5Cr4
Nd
1.00 · 10.0%
Ho
5.00 · 50.0%
Cr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5131
eV/atom
Formation energy
0.5113
eV/atom
Corrected total energy
-61.0452
eV
Raw total energy
-61.0452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.1242
Total magnetisation
12.7350
μB

Additional Information

Prototype ID

AB4C5_164_spg12

Decomposition

Nd2Ho7 Ho Cr

Computed at

2024-07-08 23:28:33.248873

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: agm013095019).

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 agm013095019
data_agm013095019
_cell_length_a     7.95073
_cell_length_b     7.95073
_cell_length_c     9.90046
_cell_angle_alpha  72.14064
_cell_angle_beta   72.14064
_cell_angle_gamma  24.89729
_cell_volume       250.14617
_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 0.78407 0.78407 0.12754 1.00000
  Ho2 Ho 0.81340 0.81340 0.56882 1.00000
  Ho3 Ho 0.18660 0.18660 0.43118 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Ho5 Ho 0.21593 0.21593 0.87246 1.00000
  Cr1 Cr 0.38706 0.38706 0.29911 1.00000
  Cr2 Cr 0.91548 0.91548 0.78812 1.00000
  Cr3 Cr 0.61294 0.61294 0.70089 1.00000
  Cr4 Cr 0.08452 0.08452 0.21188 1.00000
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