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NaNdHo

Alexandria ALEX

Alex-ID: agm005659562 · Space group: P6/mmm (#191)

Basic Information

Formula
NaNdHo
Alex-ID
agm005659562
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
199.86
ų
Cell a
5.6653
Å
Cell b
5.6653
Å
Cell c
7.1906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdHo
Na
2.00 · 33.3%
Nd
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.1709
eV/atom
Corrected total energy
-20.3146
eV
Raw total energy
-20.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.1456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

NdHo2 Na Nd

Computed at

2023-06-17 21:31:49.356319

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: agm005659562).

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 agm005659562
data_agm005659562
_cell_length_a     5.66534
_cell_length_b     5.66525
_cell_length_c     7.19063
_cell_angle_alpha  90.00148
_cell_angle_beta   89.99955
_cell_angle_gamma  59.99685
_cell_volume       199.86141
_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
  Na1 Na 0.62862 0.97855 0.79040 1.00000
  Na2 Na 0.96198 0.31185 0.79126 1.00000
  Nd1 Nd 0.29544 0.64532 0.52367 1.00000
  Nd2 Nd 0.29545 0.64530 0.05784 1.00000
  Ho1 Ho 0.62882 0.97866 0.29058 1.00000
  Ho2 Ho 0.96215 0.31198 0.29096 1.00000
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