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Nd3HoIn2

Alexandria ALEX

Alex-ID: agm005620007 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Nd3HoIn2
Alex-ID
agm005620007
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
366.86
ų
Cell a
5.3168
Å
Cell b
6.8367
Å
Cell c
10.0926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoIn2
Nd
6.00 · 50.0%
Ho
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.3360
eV/atom
Corrected total energy
-52.9022
eV
Raw total energy
-52.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
12.4774
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Nd2In Ho2In

Computed at

2023-08-18 08:53:28.618581

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: agm005620007).

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 agm005620007
data_agm005620007
_cell_length_a     5.31682
_cell_length_b     6.83665
_cell_length_c     10.09262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.85881
_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 0.00000 0.46506 0.96405 1.00000
  Nd2 Nd 0.00000 0.96506 0.03595 1.00000
  Nd3 Nd 0.50000 0.69342 0.18247 1.00000
  Nd4 Nd 0.50000 0.19342 0.81753 1.00000
  Nd5 Nd 0.00000 0.30702 0.32675 1.00000
  Nd6 Nd 0.00000 0.80702 0.67325 1.00000
  Ho1 Ho 0.50000 0.53175 0.53859 1.00000
  Ho2 Ho 0.50000 0.03175 0.46141 1.00000
  In1 In 0.50000 0.71037 0.85365 1.00000
  In2 In 0.50000 0.21037 0.14635 1.00000
  In3 In 0.00000 0.29238 0.64303 1.00000
  In4 In 0.00000 0.79238 0.35697 1.00000
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