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Nd(SmY6)2

Alexandria ALEX

Alex-ID: agm005771963 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Nd(SmY6)2
Alex-ID
agm005771963
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,007.80
ų
Cell a
6.7172
Å
Cell b
6.7172
Å
Cell c
24.9273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
63.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmY6)2
Nd
2.00 · 6.7%
Sm
4.00 · 13.3%
Y
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1699
eV/atom
Corrected total energy
-178.4560
eV
Raw total energy
-178.4560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
54.7811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Sm2Y7 Nd2Y7 NdY8

Computed at

2023-07-18 12:19:41.685168

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: agm005771963).

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 agm005771963
data_agm005771963
_cell_length_a     6.71724
_cell_length_b     6.71724
_cell_length_c     24.92734
_cell_angle_alpha  89.99971
_cell_angle_beta   90.00029
_cell_angle_gamma  63.63959
_cell_volume       1007.80170
_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 0.50000 1.00000 0.99958 1.00000
  Nd2 Nd 1.00000 0.50000 0.00042 1.00000
  Sm1 Sm 0.50000 1.00000 0.26651 1.00000
  Sm2 Sm 0.00000 0.50000 0.27049 1.00000
  Sm3 Sm 1.00000 0.50000 0.73349 1.00000
  Sm4 Sm 0.50000 0.00000 0.72951 1.00000
  Y1 Y 0.50000 0.50000 0.80008 1.00000
  Y2 Y 1.00000 0.00000 0.80008 1.00000
  Y3 Y 0.74942 0.75058 0.87119 1.00000
  Y4 Y 0.24906 0.74905 0.92171 1.00000
  Y5 Y 1.00000 0.00000 0.32758 1.00000
  Y6 Y 0.25094 0.75095 0.07829 1.00000
  Y7 Y 0.73690 0.23691 0.56085 1.00000
  Y8 Y 0.50000 0.50000 0.32758 1.00000
  Y9 Y 0.25058 0.24942 0.87119 1.00000
  Y10 Y 0.75058 0.74942 0.12881 1.00000
  Y11 Y 0.23982 0.26018 0.58505 1.00000
  Y12 Y 0.76310 0.26309 0.43915 1.00000
  Y13 Y 0.00000 1.00000 0.67242 1.00000
  Y14 Y 0.26018 0.23982 0.41495 1.00000
  Y15 Y 0.24942 0.25058 0.12881 1.00000
  Y16 Y 0.73982 0.76018 0.41495 1.00000
  Y17 Y 0.76018 0.73982 0.58505 1.00000
  Y18 Y 0.00000 1.00000 0.19992 1.00000
  Y19 Y 0.26309 0.76310 0.56085 1.00000
  Y20 Y 0.50000 0.50000 0.67242 1.00000
  Y21 Y 0.75095 0.25094 0.92171 1.00000
  Y22 Y 0.50000 0.50000 0.19992 1.00000
  Y23 Y 0.23691 0.73690 0.43915 1.00000
  Y24 Y 0.74905 0.24906 0.07829 1.00000
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