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Nd11Ho2

Alexandria ALEX

Alex-ID: agm010225449 · Space group: C2/m (#12)

Basic Information

Formula
Nd11Ho2
Alex-ID
agm010225449
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.30
ų
Cell a
10.9652
Å
Cell b
10.9652
Å
Cell c
8.2108
Å
α angle
85.72
°
β angle
85.72
°
γ angle
27.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd11Ho2
Nd
11.00 · 84.6%
Ho
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-61.3854
eV
Raw total energy
-61.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_18_spg12

Decomposition

NdHo2 Nd

Computed at

2024-05-14 16:32:32.266872

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: agm010225449).

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 agm010225449
data_agm010225449
_cell_length_a     10.96516
_cell_length_b     10.96516
_cell_length_c     8.21081
_cell_angle_alpha  85.72294
_cell_angle_beta   85.72294
_cell_angle_gamma  27.28989
_cell_volume       451.30024
_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 0.07832 0.07832 0.88492 1.00000
  Nd2 Nd 0.92168 0.92168 0.11508 1.00000
  Nd3 Nd 0.15513 0.15513 0.27208 1.00000
  Nd4 Nd 0.84487 0.84487 0.72792 1.00000
  Nd5 Nd 0.38292 0.38292 0.42248 1.00000
  Nd6 Nd 0.30681 0.30681 0.03767 1.00000
  Nd7 Nd 0.69319 0.69319 0.96233 1.00000
  Nd8 Nd 0.61708 0.61708 0.57752 1.00000
  Nd9 Nd 0.00000 0.00000 0.50000 1.00000
  Nd10 Nd 0.46174 0.46174 0.80716 1.00000
  Nd11 Nd 0.53826 0.53826 0.19284 1.00000
  Ho1 Ho 0.76879 0.76879 0.34814 1.00000
  Ho2 Ho 0.23121 0.23121 0.65186 1.00000
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