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Nd3HoIn

Alexandria ALEX

Alex-ID: agm003706552 · Space group: P-1 (#2)

Basic Information

Formula
Nd3HoIn
Alex-ID
agm003706552
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.83
ų
Cell a
8.0605
Å
Cell b
9.5589
Å
Cell c
6.0752
Å
α angle
85.41
°
β angle
107.33
°
γ angle
134.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoIn
Nd
6.00 · 60.0%
Ho
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.1440
eV/atom
Corrected total energy
-44.7708
eV
Raw total energy
-44.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
12.2096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5743_spg2

Decomposition

NdHo2 Nd3In Nd5HoIn2

Computed at

2022-04-30 08:57:01.269084

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: agm003706552).

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 agm003706552
data_agm003706552
_cell_length_a     8.06054
_cell_length_b     9.55889
_cell_length_c     6.07518
_cell_angle_alpha  85.40526
_cell_angle_beta   107.32932
_cell_angle_gamma  134.35473
_cell_volume       313.82533
_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 0.83322 0.13524 0.58658 1.00000
  Nd2 Nd 0.23004 0.92800 0.41340 1.00000
  Nd3 Nd 0.34329 0.63009 0.61772 1.00000
  Nd4 Nd 0.14053 0.23651 0.18791 1.00000
  Nd5 Nd 0.71997 0.43316 0.38222 1.00000
  Nd6 Nd 0.92286 0.82685 0.81213 1.00000
  Ho1 Ho 0.53169 0.03167 0.99999 1.00000
  Ho2 Ho 0.03170 0.53168 0.99999 1.00000
  In1 In 0.63510 0.74673 0.21544 1.00000
  In2 In 0.42818 0.31665 0.78461 1.00000
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