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NdHo11

Alexandria ALEX

Alex-ID: agm012943595 · Space group: Pm (#6)

Basic Information

Formula
NdHo11
Alex-ID
agm012943595
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
376.32
ų
Cell a
8.7797
Å
Cell b
3.5697
Å
Cell c
12.3518
Å
α angle
90.00
°
β angle
103.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo11
Nd
1.00 · 8.3%
Ho
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-55.0777
eV
Raw total energy
-55.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
15.5754
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB11_34_spg8

Decomposition

Nd2Ho7 Ho

Computed at

2025-02-07 10:42:05

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: agm012943595).

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 agm012943595
data_agm012943595
_cell_length_a     8.77966
_cell_length_b     3.56973
_cell_length_c     12.35177
_cell_angle_alpha  90.00000
_cell_angle_beta   103.56241
_cell_angle_gamma  90.00000
_cell_volume       376.32242
_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 0.33685 0.50000 0.26337 1.00000
  Ho1 Ho 0.33604 0.00000 0.01201 1.00000
  Ho2 Ho 0.00239 0.50000 0.37633 1.00000
  Ho3 Ho 0.67210 0.00000 0.23680 1.00000
  Ho4 Ho 0.67100 0.50000 0.48817 1.00000
  Ho5 Ho 0.33772 0.00000 0.51681 1.00000
  Ho6 Ho 0.33623 0.50000 0.76407 1.00000
  Ho7 Ho 0.66711 0.50000 0.98505 1.00000
  Ho8 Ho 0.00292 0.00000 0.62604 1.00000
  Ho9 Ho 0.99666 0.00000 0.12307 1.00000
  Ho10 Ho 0.66949 0.00000 0.73688 1.00000
  Ho11 Ho 0.00182 0.50000 0.87483 1.00000
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