Navigation

HEAS Data Platform · Materials Science Database

CaTh2NpBi4

Alexandria ALEX

Alex-ID: agm047282880 · Space group: I4/mmm (#139)

Basic Information

Formula
CaTh2NpBi4
Alex-ID
agm047282880
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
273.18
ų
Cell a
7.9423
Å
Cell b
7.9423
Å
Cell c
7.9423
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh2NpBi4
Ca
1.00 · 12.5%
Th
2.00 · 25.0%
Np
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.4810
eV/atom
Corrected total energy
-49.1597
eV
Raw total energy
-49.1597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
13.9335
Total magnetisation
4.1894
μB

Additional Information

Prototype ID

ABC2D4_660_spg139

Decomposition

CaThBi2 Th3Bi4 ThBi2 Np2Bi

Computed at

2024-12-20 22:30:51

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: agm047282880).

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 agm047282880
data_agm047282880
_cell_length_a     7.94233
_cell_length_b     7.94233
_cell_length_c     7.94233
_cell_angle_alpha  131.75159
_cell_angle_beta   131.75159
_cell_angle_gamma  70.62166
_cell_volume       273.18210
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25171 0.25171 0.00000 1.00000
  Bi4 Bi 0.74829 0.74829 0.00000 1.00000
Get direct link