Navigation

HEAS Data Platform · Materials Science Database

Nd5Y3Th2

Alexandria ALEX

Alex-ID: agm005604884 · Space group: C2/c (#15)

Basic Information

Formula
Nd5Y3Th2
Alex-ID
agm005604884
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
687.37
ų
Cell a
10.0257
Å
Cell b
10.0231
Å
Cell c
11.1906
Å
α angle
128.57
°
β angle
128.57
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y3Th2
Nd
10.00 · 50.0%
Y
6.00 · 30.0%
Th
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
0.2191
eV/atom
Corrected total energy
-111.8088
eV
Raw total energy
-111.8088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
32.9787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Y2Th3 Nd NdY2

Computed at

2023-06-25 17:05:05.007142

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: agm005604884).

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 agm005604884
data_agm005604884
_cell_length_a     10.02571
_cell_length_b     10.02305
_cell_length_c     11.19063
_cell_angle_alpha  128.56871
_cell_angle_beta   128.57401
_cell_angle_gamma  66.91769
_cell_volume       687.36995
_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 0.27717 0.52717 0.05434 1.00000
  Nd2 Nd 0.72283 0.47283 0.94566 1.00000
  Nd3 Nd 0.02420 0.77420 0.54840 1.00000
  Nd4 Nd 0.51476 0.26476 0.52953 1.00000
  Nd5 Nd 0.97580 0.22580 0.45160 1.00000
  Nd6 Nd 0.48524 0.73524 0.47047 1.00000
  Nd7 Nd 0.87927 0.62590 0.75500 1.00000
  Nd8 Nd 0.12073 0.37410 0.24500 1.00000
  Nd9 Nd 0.37572 0.12910 0.75500 1.00000
  Nd10 Nd 0.62428 0.87090 0.24500 1.00000
  Y1 Y 0.23187 0.98187 0.96375 1.00000
  Y2 Y 0.76813 0.01813 0.03625 1.00000
  Y3 Y 0.72473 0.47105 0.24871 1.00000
  Y4 Y 0.27527 0.52895 0.75129 1.00000
  Y5 Y 0.02399 0.77767 0.24871 1.00000
  Y6 Y 0.97601 0.22233 0.75129 1.00000
  Th1 Th 0.77967 0.02764 0.75030 1.00000
  Th2 Th 0.22033 0.97236 0.24970 1.00000
  Th3 Th 0.47063 0.72266 0.75030 1.00000
  Th4 Th 0.52937 0.27734 0.24970 1.00000
Get direct link