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Nd7Y3Th

Alexandria ALEX

Alex-ID: agm003584201 · Space group: P3m1 (#156)

Basic Information

Formula
Nd7Y3Th
Alex-ID
agm003584201
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
398.22
ų
Cell a
8.7604
Å
Cell b
7.2449
Å
Cell c
7.2449
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Y3Th
Nd
7.00 · 63.6%
Y
3.00 · 27.3%
Th
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
0.1926
eV/atom
Corrected total energy
-58.0993
eV
Raw total energy
-58.0993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.5929
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Y2Th3 Nd NdY2

Computed at

2022-04-03 02:12:33.161639

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: agm003584201).

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 agm003584201
data_agm003584201
_cell_length_a     8.76040
_cell_length_b     7.24488
_cell_length_c     7.24488
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.21507
_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 0.11692 0.16972 0.83028 1.00000
  Nd2 Nd 0.11692 0.16972 0.33943 1.00000
  Nd3 Nd 0.11720 0.66667 0.33333 1.00000
  Nd4 Nd 0.45386 0.83242 0.16758 1.00000
  Nd5 Nd 0.45386 0.33517 0.16758 1.00000
  Nd6 Nd 0.45386 0.83242 0.66483 1.00000
  Nd7 Nd 0.11692 0.66057 0.83028 1.00000
  Y1 Y 0.77874 0.49752 0.50248 1.00000
  Y2 Y 0.77874 0.49752 0.99505 1.00000
  Y3 Y 0.77874 0.00495 0.50248 1.00000
  Th1 Th 0.44935 0.33333 0.66667 1.00000
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