Navigation

HEAS Data Platform · Materials Science Database

TmPu3Bi2C

Alexandria ALEX

Alex-ID: agm051131997 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
TmPu3Bi2C
Alex-ID
agm051131997
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.52
ų
Cell a
8.8116
Å
Cell b
8.8116
Å
Cell c
8.8116
Å
α angle
148.56
°
β angle
147.80
°
γ angle
45.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu3Bi2C
Tm
1.00 · 14.3%
Pu
3.00 · 42.9%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4119
eV/atom
Corrected total energy
-67.3362
eV
Raw total energy
-67.3362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
19.5014
Total magnetisation
16.9485
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

TmPu3Bi2C

Computed at

2025-06-09 00:02:22

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: agm051131997).

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 agm051131997
data_agm051131997
_cell_length_a     8.81160
_cell_length_b     8.81160
_cell_length_c     8.81160
_cell_angle_alpha  148.56050
_cell_angle_beta   147.80259
_cell_angle_gamma  45.62042
_cell_volume       189.52093
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.65306 0.15306 0.50000 1.00000
  Pu3 Pu 0.34694 0.84694 0.50000 1.00000
  Bi1 Bi 0.14174 0.64174 0.50000 1.00000
  Bi2 Bi 0.85826 0.35826 0.50000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
Get direct link