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Nd5(Sm6Th)2

Alexandria ALEX

Alex-ID: agm003372299 · Space group: C2/m (#12)

Basic Information

Formula
Nd5(Sm6Th)2
Alex-ID
agm003372299
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
663.40
ų
Cell a
9.4190
Å
Cell b
12.5050
Å
Cell c
8.8398
Å
α angle
132.26
°
β angle
90.00
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Sm6Th)2
Nd
5.00 · 26.3%
Sm
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.1449
eV/atom
Corrected total energy
-92.6361
eV
Raw total energy
-92.6361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1850
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Nd3Sm5 SmTh4 NdSm5

Computed at

2022-02-07 06:52:27.170056

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: agm003372299).

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 agm003372299
data_agm003372299
_cell_length_a     9.41904
_cell_length_b     12.50496
_cell_length_c     8.83976
_cell_angle_alpha  132.25685
_cell_angle_beta   90.00000
_cell_angle_gamma  112.12400
_cell_volume       663.39922
_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 0.29033 0.58066 0.61944 1.00000
  Nd2 Nd 0.23354 0.46707 0.90172 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76646 0.53293 0.09828 1.00000
  Nd5 Nd 0.70967 0.41934 0.38056 1.00000
  Sm1 Sm 0.06910 0.13820 0.25996 1.00000
  Sm2 Sm 0.03327 0.70897 0.95015 1.00000
  Sm3 Sm 0.67570 0.70897 0.95015 1.00000
  Sm4 Sm 0.17151 0.73549 0.42157 1.00000
  Sm5 Sm 0.56398 0.73549 0.42157 1.00000
  Sm6 Sm 0.55627 0.11254 0.77307 1.00000
  Sm7 Sm 0.44373 0.88746 0.22693 1.00000
  Sm8 Sm 0.82849 0.26451 0.57843 1.00000
  Sm9 Sm 0.43602 0.26451 0.57843 1.00000
  Sm10 Sm 0.96673 0.29103 0.04985 1.00000
  Sm11 Sm 0.32430 0.29103 0.04985 1.00000
  Sm12 Sm 0.93090 0.86180 0.74004 1.00000
  Th1 Th 0.66665 1.00000 0.00000 1.00000
  Th2 Th 0.33335 0.00000 1.00000 1.00000
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