Navigation

HEAS Data Platform · Materials Science Database

Nd3Tm(ThBi2)4

Alexandria ALEX

Alex-ID: agm044798697 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Tm(ThBi2)4
Alex-ID
agm044798697
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
544.14
ų
Cell a
9.1521
Å
Cell b
9.1521
Å
Cell c
9.1521
Å
α angle
60.17
°
β angle
60.17
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm(ThBi2)4
Nd
3.00 · 18.8%
Tm
1.00 · 6.3%
Th
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.7348
eV/atom
Corrected total energy
-91.2825
eV
Raw total energy
-91.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1817
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

NdThBi2 NdTh3Bi4 Tm4ThBi5

Computed at

2025-03-01 08:28:42

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: agm044798697).

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 agm044798697
data_agm044798697
_cell_length_a     9.15215
_cell_length_b     9.15215
_cell_length_c     9.15215
_cell_angle_alpha  60.16864
_cell_angle_beta   60.16864
_cell_angle_gamma  60.16864
_cell_volume       544.13888
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75386 0.24607 0.24607 1.00000
  Bi2 Bi 0.24607 0.75386 0.24607 1.00000
  Bi3 Bi 0.24997 0.24997 0.24997 1.00000
  Bi4 Bi 0.24607 0.24607 0.75386 1.00000
  Bi5 Bi 0.75393 0.75393 0.24614 1.00000
  Bi6 Bi 0.75003 0.75003 0.75003 1.00000
  Bi7 Bi 0.75393 0.24614 0.75393 1.00000
  Bi8 Bi 0.24614 0.75393 0.75393 1.00000
Get direct link