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Nd5(Y6Ho)2

Alexandria ALEX

Alex-ID: agm005654768 · Space group: P-1 (#2)

Basic Information

Formula
Nd5(Y6Ho)2
Alex-ID
agm005654768
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
633.61
ų
Cell a
9.0952
Å
Cell b
11.7944
Å
Cell c
12.3903
Å
α angle
148.34
°
β angle
70.50
°
γ angle
114.62
°

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
0.0810
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-109.1859
eV
Raw total energy
-109.1859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2023-06-26 23:36:29.156747

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: agm005654768).

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 agm005654768
data_agm005654768
_cell_length_a     9.09517
_cell_length_b     11.79440
_cell_length_c     12.39027
_cell_angle_alpha  148.33832
_cell_angle_beta   70.49978
_cell_angle_gamma  114.62416
_cell_volume       633.61357
_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 0.24681 0.68247 0.66538 1.00000
  Nd2 Nd 0.33114 0.78619 0.39643 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.66886 0.21381 0.60357 1.00000
  Nd5 Nd 0.75319 0.31753 0.33462 1.00000
  Y1 Y 0.00240 0.17205 0.36630 1.00000
  Y2 Y 0.07506 0.61803 0.93873 1.00000
  Y3 Y 0.69674 0.67190 0.13438 1.00000
  Y4 Y 0.15643 0.26181 0.12551 1.00000
  Y5 Y 0.60952 0.61269 0.38288 1.00000
  Y6 Y 0.53967 0.13520 0.84615 1.00000
  Y7 Y 0.46033 0.86480 0.15385 1.00000
  Y8 Y 0.84357 0.73819 0.87449 1.00000
  Y9 Y 0.39048 0.38731 0.61712 1.00000
  Y10 Y 0.92494 0.38197 0.06127 1.00000
  Y11 Y 0.30326 0.32810 0.86562 1.00000
  Y12 Y 0.99760 0.82795 0.63370 1.00000
  Ho1 Ho 0.63100 0.86129 0.82326 1.00000
  Ho2 Ho 0.36900 0.13871 0.17674 1.00000
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