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Nd12Y2Th

Alexandria ALEX

Alex-ID: agm005772486 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Nd12Y2Th
Alex-ID
agm005772486
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,058.59
ų
Cell a
6.8698
Å
Cell b
6.8698
Å
Cell c
25.1346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
63.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Y2Th
Nd
24.00 · 80.0%
Y
4.00 · 13.3%
Th
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
0.1694
eV/atom
Corrected total energy
-150.1514
eV
Raw total energy
-150.1514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
44.7827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Y2Th3 Nd NdY2

Computed at

2023-07-18 12:07:44.091533

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: agm005772486).

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 agm005772486
data_agm005772486
_cell_length_a     6.86976
_cell_length_b     6.86976
_cell_length_c     25.13460
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  63.17990
_cell_volume       1058.59217
_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 0.50000 0.80026 1.00000
  Nd2 Nd 0.00000 1.00000 0.80026 1.00000
  Nd3 Nd 0.75123 0.74877 0.87364 1.00000
  Nd4 Nd 0.25178 0.75178 0.92610 1.00000
  Nd5 Nd 0.00000 1.00000 0.32499 1.00000
  Nd6 Nd 0.24822 0.74822 0.07390 1.00000
  Nd7 Nd 0.77440 0.27440 0.55996 1.00000
  Nd8 Nd 0.50000 0.50000 0.32499 1.00000
  Nd9 Nd 0.24877 0.25123 0.87364 1.00000
  Nd10 Nd 0.74877 0.75123 0.12636 1.00000
  Nd11 Nd 0.26893 0.23107 0.58569 1.00000
  Nd12 Nd 0.72560 0.22560 0.44004 1.00000
  Nd13 Nd 1.00000 0.00000 0.67501 1.00000
  Nd14 Nd 0.23107 0.26893 0.41431 1.00000
  Nd15 Nd 0.25123 0.24877 0.12636 1.00000
  Nd16 Nd 0.76893 0.73107 0.41431 1.00000
  Nd17 Nd 0.73107 0.76893 0.58569 1.00000
  Nd18 Nd 1.00000 0.00000 0.19974 1.00000
  Nd19 Nd 0.22560 0.72560 0.55996 1.00000
  Nd20 Nd 0.50000 0.50000 0.67501 1.00000
  Nd21 Nd 0.74822 0.24822 0.92610 1.00000
  Nd22 Nd 0.50000 0.50000 0.19974 1.00000
  Nd23 Nd 0.27440 0.77440 0.44004 1.00000
  Nd24 Nd 0.75178 0.25178 0.07390 1.00000
  Y1 Y 0.50000 0.00000 0.27092 1.00000
  Y2 Y 1.00000 0.50000 0.26661 1.00000
  Y3 Y 0.00000 0.50000 0.72908 1.00000
  Y4 Y 0.50000 1.00000 0.73339 1.00000
  Th1 Th 0.50000 0.00000 0.00087 1.00000
  Th2 Th 0.00000 0.50000 0.99913 1.00000
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