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Nd7Y4Th

Alexandria ALEX

Alex-ID: agm006054652 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Y4Th
Alex-ID
agm006054652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.37
ų
Cell a
6.1799
Å
Cell b
9.3881
Å
Cell c
10.1218
Å
α angle
74.83
°
β angle
89.94
°
γ angle
48.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Y4Th
Nd
7.00 · 58.3%
Y
4.00 · 33.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
0.1519
eV/atom
Corrected total energy
-64.8584
eV
Raw total energy
-64.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0103
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C7_189_spg2

Decomposition

Y2Th3 Nd NdY2

Computed at

2023-08-14 20:12:44.890552

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: agm006054652).

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 agm006054652
data_agm006054652
_cell_length_a     6.17991
_cell_length_b     9.38805
_cell_length_c     10.12179
_cell_angle_alpha  74.82947
_cell_angle_beta   89.94399
_cell_angle_gamma  48.79509
_cell_volume       414.36616
_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 0.71238 0.53374 0.93070 1.00000
  Nd2 Nd 0.28762 0.46626 0.06930 1.00000
  Nd3 Nd 0.06181 0.18502 0.63209 1.00000
  Nd4 Nd 0.93819 0.81498 0.36791 1.00000
  Nd5 Nd 0.54459 0.71032 0.58097 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.45541 0.28968 0.41903 1.00000
  Y1 Y 0.64778 0.60006 0.27447 1.00000
  Y2 Y 0.35222 0.39994 0.72553 1.00000
  Y3 Y 0.87784 0.87522 0.72500 1.00000
  Y4 Y 0.12216 0.12478 0.27500 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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