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NdTh2(CuSn)2

Alexandria ALEX

Alex-ID: agm004549293 · Space group: R-3m (#166)

Basic Information

Formula
NdTh2(CuSn)2
Alex-ID
agm004549293
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.36
ų
Cell a
4.3841
Å
Cell b
4.3841
Å
Cell c
11.3616
Å
α angle
78.88
°
β angle
78.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh2(CuSn)2
Nd
1.00 · 14.3%
Th
2.00 · 28.6%
Cu
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
-0.2440
eV/atom
Corrected total energy
-37.6506
eV
Raw total energy
-37.6506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

Nd5Sn4 Th2Cu2Sn NdCuSn Th5Sn4

Computed at

2022-06-22 03:23:53.296587

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: agm004549293).

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 agm004549293
data_agm004549293
_cell_length_a     4.38410
_cell_length_b     4.38410
_cell_length_c     11.36161
_cell_angle_alpha  78.87590
_cell_angle_beta   78.87590
_cell_angle_gamma  60.00000
_cell_volume       184.36451
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.12656 0.12656 0.62034 1.00000
  Th2 Th 0.87344 0.87344 0.37966 1.00000
  Cu1 Cu 0.59157 0.59157 0.22529 1.00000
  Cu2 Cu 0.40843 0.40843 0.77471 1.00000
  Sn1 Sn 0.72821 0.72821 0.81537 1.00000
  Sn2 Sn 0.27179 0.27179 0.18463 1.00000
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