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U7Bi4

Alexandria ALEX

Alex-ID: agm009585673 · Space group: C2/m (#12)

Basic Information

Formula
U7Bi4
Alex-ID
agm009585673
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.60
ų
Cell a
19.1732
Å
Cell b
19.1732
Å
Cell c
3.8530
Å
α angle
88.61
°
β angle
88.61
°
γ angle
11.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U7Bi4
U
7.00 · 63.6%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.0122
eV/atom
Corrected total energy
-94.6750
eV
Raw total energy
-94.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
26.7134
Total magnetisation
7.3470
μB

Additional Information

Prototype ID

A4B7_31_spg25

Decomposition

U2Bi Bi

Computed at

2024-04-12 00:04:29.130981

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: agm009585673).

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 agm009585673
data_agm009585673
_cell_length_a     19.17315
_cell_length_b     19.17315
_cell_length_c     3.85295
_cell_angle_alpha  88.61042
_cell_angle_beta   88.61042
_cell_angle_gamma  11.22352
_cell_volume       275.59848
_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
  U1 U 0.36727 0.36727 0.83019 1.00000
  U2 U 0.63273 0.63273 0.16981 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.89909 0.89909 0.51722 1.00000
  U5 U 0.73427 0.73427 0.15657 1.00000
  U6 U 0.26573 0.26573 0.84343 1.00000
  U7 U 0.10091 0.10091 0.48278 1.00000
  Bi1 Bi 0.44923 0.44923 0.00931 1.00000
  Bi2 Bi 0.55077 0.55077 0.99069 1.00000
  Bi3 Bi 0.18348 0.18348 0.66402 1.00000
  Bi4 Bi 0.81652 0.81652 0.33598 1.00000
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