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Nd7Ho12In

Alexandria ALEX

Alex-ID: agm005808593 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nd7Ho12In
Alex-ID
agm005808593
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
637.83
ų
Cell a
11.2284
Å
Cell b
9.4256
Å
Cell c
6.1710
Å
α angle
89.94
°
β angle
100.28
°
γ angle
83.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Ho12In
Nd
7.00 · 35.0%
Ho
12.00 · 60.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.0139
eV/atom
Corrected total energy
-91.3960
eV
Raw total energy
-91.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
28.3670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_103_spg2

Decomposition

NdHo2 Nd2Ho7 Nd5HoIn2

Computed at

2023-07-16 05:40:28.568887

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: agm005808593).

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 agm005808593
data_agm005808593
_cell_length_a     11.22837
_cell_length_b     9.42560
_cell_length_c     6.17100
_cell_angle_alpha  89.93795
_cell_angle_beta   100.28000
_cell_angle_gamma  83.12397
_cell_volume       637.82782
_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 0.09953 0.69861 0.70530 1.00000
  Nd2 Nd 0.44532 0.14734 0.65071 1.00000
  Nd3 Nd 0.24803 0.75525 0.25165 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.75197 0.24475 0.74835 1.00000
  Nd6 Nd 0.55468 0.85266 0.34929 1.00000
  Nd7 Nd 0.90047 0.30139 0.29470 1.00000
  Ho1 Ho 0.04961 0.34637 0.85033 1.00000
  Ho2 Ho 0.59688 0.19929 0.19890 1.00000
  Ho3 Ho 0.29151 0.10079 0.09915 1.00000
  Ho4 Ho 0.80238 0.59689 0.59442 1.00000
  Ho5 Ho 0.14483 0.04980 0.55369 1.00000
  Ho6 Ho 0.65286 0.55165 0.04774 1.00000
  Ho7 Ho 0.34714 0.44835 0.95226 1.00000
  Ho8 Ho 0.85517 0.95020 0.44631 1.00000
  Ho9 Ho 0.19762 0.40311 0.40558 1.00000
  Ho10 Ho 0.70849 0.89921 0.90085 1.00000
  Ho11 Ho 0.40312 0.80071 0.80110 1.00000
  Ho12 Ho 0.95039 0.65363 0.14967 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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