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Nd4HoIn2

Alexandria ALEX

Alex-ID: agm005845331 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd4HoIn2
Alex-ID
agm005845331
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.31
ų
Cell a
6.5671
Å
Cell b
6.5671
Å
Cell c
6.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HoIn2
Nd
4.00 · 57.1%
Ho
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3055
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-29.1405
eV
Raw total energy
-29.1405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
10.3960
Total magnetisation
0.2951
μB

Additional Information

Prototype ID

AB2C4_1720_spg8

Decomposition

Nd2In Nd3In Ho2In

Computed at

2023-09-29 15:27:58

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: agm005845331).

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 agm005845331
data_agm005845331
_cell_length_a     6.56709
_cell_length_b     6.56709
_cell_length_c     6.38577
_cell_angle_alpha  89.99970
_cell_angle_beta   89.99961
_cell_angle_gamma  126.52464
_cell_volume       221.30915
_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 0.86104 0.13896 0.50000 1.00000
  Nd2 Nd 0.13896 0.86104 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  In1 In 0.49997 0.49997 0.25553 1.00000
  In2 In 0.50003 0.50003 0.74447 1.00000
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