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Nd3Tm(ThBi3)2

Alexandria ALEX

Alex-ID: agm034902937 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Tm(ThBi3)2
Alex-ID
agm034902937
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.21
ų
Cell a
10.2346
Å
Cell b
10.2346
Å
Cell c
9.1367
Å
α angle
76.93
°
β angle
103.07
°
γ angle
154.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm(ThBi3)2
Nd
3.00 · 25.0%
Tm
1.00 · 8.3%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.7997
eV/atom
Corrected total energy
-66.5158
eV
Raw total energy
-66.5158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.2954
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2ThBi3 NdThBi2 Tm4ThBi5

Computed at

2025-02-05 16:20:35

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: agm034902937).

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 agm034902937
data_agm034902937
_cell_length_a     10.23462
_cell_length_b     10.23462
_cell_length_c     9.13667
_cell_angle_alpha  76.92853
_cell_angle_beta   103.07147
_cell_angle_gamma  154.05981
_cell_volume       407.21057
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.83186 0.16814 0.16533 1.00000
  Nd3 Nd 0.16814 0.83186 0.83467 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.83509 0.16491 0.66900 1.00000
  Th2 Th 0.16491 0.83509 0.33100 1.00000
  Bi1 Bi 0.33696 0.66304 0.91868 1.00000
  Bi2 Bi 0.66729 0.33271 0.58307 1.00000
  Bi3 Bi 0.66304 0.33696 0.08132 1.00000
  Bi4 Bi 0.99895 0.00105 0.24109 1.00000
  Bi5 Bi 0.00105 0.99895 0.75891 1.00000
  Bi6 Bi 0.33271 0.66729 0.41693 1.00000
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