Navigation

HEAS Data Platform · Materials Science Database

Nd(TmTh)3

Alexandria ALEX

Alex-ID: agm005900545 · Space group: R-3 (#148)

Basic Information

Formula
Nd(TmTh)3
Alex-ID
agm005900545
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
475.82
ų
Cell a
8.7000
Å
Cell b
8.7000
Å
Cell c
8.7000
Å
α angle
60.97
°
β angle
60.97
°
γ angle
60.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(TmTh)3
Nd
2.00 · 14.3%
Tm
6.00 · 42.9%
Th
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
0.3112
eV/atom
Corrected total energy
-76.5515
eV
Raw total energy
-76.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
19.7791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

Tm2Th Nd Th

Computed at

2023-08-06 10:03:56.529829

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: agm005900545).

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 agm005900545
data_agm005900545
_cell_length_a     8.70002
_cell_length_b     8.70003
_cell_length_c     8.70002
_cell_angle_alpha  60.97105
_cell_angle_beta   60.97105
_cell_angle_gamma  60.97105
_cell_volume       475.82268
_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 0.36213 0.36213 0.36213 1.00000
  Nd2 Nd 0.63787 0.63787 0.63787 1.00000
  Tm1 Tm 0.73930 0.56758 0.05079 1.00000
  Tm2 Tm 0.05079 0.73930 0.56758 1.00000
  Tm3 Tm 0.56758 0.05079 0.73930 1.00000
  Tm4 Tm 0.43242 0.94921 0.26070 1.00000
  Tm5 Tm 0.94921 0.26070 0.43242 1.00000
  Tm6 Tm 0.26070 0.43242 0.94921 1.00000
  Th1 Th 0.71008 0.19351 0.93165 1.00000
  Th2 Th 0.19351 0.93165 0.71008 1.00000
  Th3 Th 0.93165 0.71008 0.19351 1.00000
  Th4 Th 0.06835 0.28992 0.80649 1.00000
  Th5 Th 0.80649 0.06835 0.28992 1.00000
  Th6 Th 0.28992 0.80649 0.06835 1.00000
Get direct link