Navigation

HEAS Data Platform · Materials Science Database

Tm3PuBi2C

Alexandria ALEX

Alex-ID: agm050949367 · Space group: Immm (#71)

Basic Information

Formula
Tm3PuBi2C
Alex-ID
agm050949367
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.35
ų
Cell a
8.6549
Å
Cell b
8.6549
Å
Cell c
4.7776
Å
α angle
74.06
°
β angle
105.94
°
γ angle
147.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3PuBi2C
Tm
3.00 · 42.9%
Pu
1.00 · 14.3%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.5491
eV/atom
Corrected total energy
-48.5758
eV
Raw total energy
-48.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.3671
Total magnetisation
-6.2520
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Tm5Bi3C Tm2Pu2Bi2C Tm2BiC Pu

Computed at

2025-06-08 22:54:02

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: agm050949367).

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 agm050949367
data_agm050949367
_cell_length_a     8.65488
_cell_length_b     8.65488
_cell_length_c     4.77760
_cell_angle_alpha  74.06224
_cell_angle_beta   105.93776
_cell_angle_gamma  147.68119
_cell_volume       183.34508
_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 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.15180 0.84820 0.65077 1.00000
  Tm3 Tm 0.84820 0.15180 0.34923 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.64653 0.35347 0.14576 1.00000
  Bi2 Bi 0.35347 0.64653 0.85424 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
Get direct link