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NdHoAl

Alexandria ALEX

Alex-ID: agm005673139 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdHoAl
Alex-ID
agm005673139
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
165.33
ų
Cell a
5.3369
Å
Cell b
5.3369
Å
Cell c
6.7008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHoAl
Nd
2.00 · 33.3%
Ho
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.2236
eV/atom
Corrected total energy
-27.5347
eV
Raw total energy
-27.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.6291
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

HoAl Nd

Computed at

2023-06-16 20:40:47.705466

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: agm005673139).

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 agm005673139
data_agm005673139
_cell_length_a     5.33694
_cell_length_b     5.33694
_cell_length_c     6.70084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97849
_cell_volume       165.32529
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.66659 0.83341 0.75000 1.00000
  Ho2 Ho 0.33341 0.16659 0.25000 1.00000
  Al1 Al 0.33320 0.16680 0.75000 1.00000
  Al2 Al 0.66680 0.83320 0.25000 1.00000
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