Navigation

HEAS Data Platform · Materials Science Database

Nd2ThZn3

Alexandria ALEX

Alex-ID: agm034679628 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2ThZn3
Alex-ID
agm034679628
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.04
ų
Cell a
8.2460
Å
Cell b
8.2460
Å
Cell c
3.6614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThZn3
Nd
2.00 · 33.3%
Th
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-22.3616
eV
Raw total energy
-22.3616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
6.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

NdZn2 Th NdZn

Computed at

2025-04-14 14:58:23

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: agm034679628).

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 agm034679628
data_agm034679628
_cell_length_a     8.24605
_cell_length_b     8.24605
_cell_length_c     3.66144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.22732
_cell_volume       149.04274
_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 0.66591 0.33409 0.50000 1.00000
  Nd2 Nd 0.33409 0.66591 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.16639 0.83361 0.00000 1.00000
  Zn3 Zn 0.83361 0.16639 0.00000 1.00000
Get direct link