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Nd5(Y6Ho)2

Alexandria ALEX

Alex-ID: agm003369166 · Space group: C2/m (#12)

Basic Information

Formula
Nd5(Y6Ho)2
Alex-ID
agm003369166
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
644.32
ų
Cell a
9.1960
Å
Cell b
10.0454
Å
Cell c
8.7240
Å
α angle
67.11
°
β angle
90.00
°
γ angle
117.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Y6Ho)2
Nd
5.00 · 26.3%
Y
12.00 · 63.2%
Ho
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
0.2114
eV/atom
Corrected total energy
-106.5582
eV
Raw total energy
-106.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_184_spg12

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2022-02-08 13:09:37.960340

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: agm003369166).

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 agm003369166
data_agm003369166
_cell_length_a     9.19601
_cell_length_b     10.04544
_cell_length_c     8.72402
_cell_angle_alpha  67.10989
_cell_angle_beta   90.00000
_cell_angle_gamma  117.24013
_cell_volume       644.32144
_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 0.23692 0.47384 0.70506 1.00000
  Nd2 Nd 0.28794 0.57589 0.22486 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.71206 0.42411 0.77514 1.00000
  Nd5 Nd 0.76308 0.52616 0.29494 1.00000
  Y1 Y 0.95435 0.90871 0.18185 1.00000
  Y2 Y 0.03889 0.70914 0.90943 1.00000
  Y3 Y 0.67025 0.70914 0.90943 1.00000
  Y4 Y 0.14929 0.74548 0.45595 1.00000
  Y5 Y 0.59619 0.74548 0.45595 1.00000
  Y6 Y 0.43797 0.87594 0.71989 1.00000
  Y7 Y 0.56203 0.12406 0.28011 1.00000
  Y8 Y 0.85071 0.25452 0.54405 1.00000
  Y9 Y 0.40381 0.25452 0.54405 1.00000
  Y10 Y 0.96111 0.29086 0.09057 1.00000
  Y11 Y 0.32975 0.29086 0.09057 1.00000
  Y12 Y 0.04565 0.09129 0.81815 1.00000
  Ho1 Ho 0.67181 0.00000 1.00000 1.00000
  Ho2 Ho 0.32819 1.00000 0.00000 1.00000
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