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NaYHo

Alexandria ALEX

Alex-ID: agm005692790 · Space group: P2_1/m (#11)

Basic Information

Formula
NaYHo
Alex-ID
agm005692790
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.11
ų
Cell a
6.1187
Å
Cell b
7.0536
Å
Cell c
11.4758
Å
α angle
107.67
°
β angle
90.14
°
γ angle
30.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaYHo
Na
2.00 · 33.3%
Y
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
0.1489
eV/atom
Corrected total energy
-23.8278
eV
Raw total energy
-23.8278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.3260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_667_spg11

Decomposition

YHo8 Y5Ho Na

Computed at

2023-06-18 00:02:51.957468

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: agm005692790).

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 agm005692790
data_agm005692790
_cell_length_a     6.11873
_cell_length_b     7.05361
_cell_length_c     11.47580
_cell_angle_alpha  107.67052
_cell_angle_beta   90.14351
_cell_angle_gamma  30.05478
_cell_volume       198.11445
_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 0.11575 0.07255 0.92860 1.00000
  Na2 Na 0.11928 0.56635 0.92523 1.00000
  Y1 Y 0.15690 0.86653 0.57899 1.00000
  Y2 Y 0.07826 0.77374 0.27496 1.00000
  Ho1 Ho 0.07295 0.28037 0.27835 1.00000
  Ho2 Ho 0.16220 0.35991 0.57557 1.00000
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