Navigation

HEAS Data Platform · Materials Science Database

Nd12Y5Cd2

Alexandria ALEX

Alex-ID: agm003368993 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Y5Cd2
Alex-ID
agm003368993
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
630.81
ų
Cell a
9.2426
Å
Cell b
9.1365
Å
Cell c
8.6736
Å
α angle
92.83
°
β angle
90.00
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Y5Cd2
Nd
12.00 · 63.2%
Y
5.00 · 26.3%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-90.6984
eV
Raw total energy
-90.6984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5667
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Y2Cd NdY2 Nd

Computed at

2022-02-08 14:13:38.066155

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: agm003368993).

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 agm003368993
data_agm003368993
_cell_length_a     9.24261
_cell_length_b     9.13650
_cell_length_c     8.67365
_cell_angle_alpha  92.83206
_cell_angle_beta   90.00000
_cell_angle_gamma  120.38491
_cell_volume       630.80604
_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 0.91939 0.83877 0.11584 1.00000
  Nd2 Nd 0.03794 0.70505 0.76486 1.00000
  Nd3 Nd 0.66711 0.70505 0.76486 1.00000
  Nd4 Nd 0.17794 0.74694 0.32437 1.00000
  Nd5 Nd 0.56900 0.74694 0.32437 1.00000
  Nd6 Nd 0.44302 0.88603 0.66685 1.00000
  Nd7 Nd 0.55698 0.11397 0.33315 1.00000
  Nd8 Nd 0.82206 0.25306 0.67563 1.00000
  Nd9 Nd 0.43100 0.25306 0.67563 1.00000
  Nd10 Nd 0.96206 0.29495 0.23514 1.00000
  Nd11 Nd 0.33289 0.29495 0.23514 1.00000
  Nd12 Nd 0.08061 0.16123 0.88416 1.00000
  Y1 Y 0.23297 0.46594 0.57464 1.00000
  Y2 Y 0.30319 0.60638 0.97915 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.69681 0.39362 0.02085 1.00000
  Y5 Y 0.76703 0.53406 0.42536 1.00000
  Cd1 Cd 0.66719 0.00000 0.00000 1.00000
  Cd2 Cd 0.33281 1.00000 1.00000 1.00000
Get direct link