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Nd5(Ho6In)2

Alexandria ALEX

Alex-ID: agm003371863 · Space group: C2/m (#12)

Basic Information

Formula
Nd5(Ho6In)2
Alex-ID
agm003371863
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
602.27
ų
Cell a
9.3128
Å
Cell b
12.1056
Å
Cell c
8.3928
Å
α angle
131.95
°
β angle
90.00
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Ho6In)2
Nd
5.00 · 26.3%
Ho
12.00 · 63.2%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.0082
eV/atom
Corrected total energy
-84.5001
eV
Raw total energy
-84.5001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Nd2Ho7 Ho2In Nd5HoIn2

Computed at

2022-02-06 22:41:42.568365

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: agm003371863).

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 agm003371863
data_agm003371863
_cell_length_a     9.31283
_cell_length_b     12.10555
_cell_length_c     8.39279
_cell_angle_alpha  131.95021
_cell_angle_beta   90.00000
_cell_angle_gamma  112.62209
_cell_volume       602.27161
_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 0.30458 0.60916 0.62120 1.00000
  Nd2 Nd 0.23353 0.46706 0.89059 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76647 0.53294 0.10941 1.00000
  Nd5 Nd 0.69542 0.39084 0.37880 1.00000
  Ho1 Ho 0.07747 0.15494 0.27473 1.00000
  Ho2 Ho 0.03941 0.71193 0.94751 1.00000
  Ho3 Ho 0.67252 0.71193 0.94751 1.00000
  Ho4 Ho 0.18048 0.74672 0.41655 1.00000
  Ho5 Ho 0.56624 0.74672 0.41655 1.00000
  Ho6 Ho 0.55354 0.10708 0.78092 1.00000
  Ho7 Ho 0.44646 0.89292 0.21908 1.00000
  Ho8 Ho 0.81952 0.25328 0.58345 1.00000
  Ho9 Ho 0.43376 0.25328 0.58345 1.00000
  Ho10 Ho 0.96059 0.28807 0.05249 1.00000
  Ho11 Ho 0.32748 0.28807 0.05249 1.00000
  Ho12 Ho 0.92253 0.84506 0.72527 1.00000
  In1 In 0.67803 0.00000 1.00000 1.00000
  In2 In 0.32197 1.00000 0.00000 1.00000
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