LaPuBi2(SeBr)4

Alexandria ALEX

Alex-ID: agm010337668 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

LaPuBi2(SeBr)4

Alex-ID

agm010337668

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,628.64

Å³

Cell a

9.4884

Cell b

8.5452

Cell c

20.4910

α angle

78.60

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LaPuBi2(SeBr)4

4.00 · 8.3%

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.1007

eV/atom

Formation energy

-1.1078

eV/atom

Corrected total energy

-243.8742

Raw total energy

-243.8742

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0046

DOS at Fermi level

54.6439

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

ABC2D4E4_0_spg14

Decomposition

PuSeBr Bi2Se3 LaBr3

Computed at

2024-06-27 19:53:24.307720

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: agm010337668).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010337668
data_agm010337668
_cell_length_a     9.48843
_cell_length_b     8.54519
_cell_length_c     20.49099
_cell_angle_alpha  78.59958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1628.63969
_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
  La1 La 0.85791 0.87764 0.24489 1.00000
  La2 La 0.35791 0.12236 0.25511 1.00000
  La3 La 0.14209 0.12236 0.75511 1.00000
  La4 La 0.64209 0.87764 0.74489 1.00000
  Pu1 Pu 0.85401 0.37364 0.25243 1.00000
  Pu2 Pu 0.35401 0.62636 0.24757 1.00000
  Pu3 Pu 0.14599 0.62636 0.74757 1.00000
  Pu4 Pu 0.64599 0.37364 0.75243 1.00000
  Bi1 Bi 0.04552 0.72601 0.05533 1.00000
  Bi2 Bi 0.54552 0.27399 0.44467 1.00000
  Bi3 Bi 0.95448 0.27399 0.94467 1.00000
  Bi4 Bi 0.45448 0.72601 0.55533 1.00000
  Bi5 Bi 0.14350 0.26133 0.43884 1.00000
  Bi6 Bi 0.64350 0.73867 0.06116 1.00000
  Bi7 Bi 0.85650 0.73867 0.56116 1.00000
  Bi8 Bi 0.35650 0.26133 0.93884 1.00000
  Se1 Se 0.15716 0.35816 0.30641 1.00000
  Se2 Se 0.65716 0.64184 0.19359 1.00000
  Se3 Se 0.84284 0.64184 0.69359 1.00000
  Se4 Se 0.34284 0.35816 0.80641 1.00000
  Se5 Se 0.34765 0.04090 0.43365 1.00000
  Se6 Se 0.84765 0.95910 0.06635 1.00000
  Se7 Se 0.65235 0.95910 0.56635 1.00000
  Se8 Se 0.15235 0.04090 0.93365 1.00000
  Se9 Se 0.33553 0.48093 0.46062 1.00000
  Se10 Se 0.83553 0.51907 0.03938 1.00000
  Se11 Se 0.66447 0.51907 0.53938 1.00000
  Se12 Se 0.16447 0.48093 0.96062 1.00000
  Se13 Se 0.04972 0.63985 0.19047 1.00000
  Se14 Se 0.54972 0.36015 0.30953 1.00000
  Se15 Se 0.95028 0.36015 0.80953 1.00000
  Se16 Se 0.45028 0.63985 0.69047 1.00000
  Br1 Br 0.85656 0.07547 0.35807 1.00000
  Br2 Br 0.35656 0.92453 0.14193 1.00000
  Br3 Br 0.14344 0.92453 0.64193 1.00000
  Br4 Br 0.64344 0.07547 0.85807 1.00000
  Br5 Br 0.54149 0.83712 0.31786 1.00000
  Br6 Br 0.04149 0.16288 0.18214 1.00000
  Br7 Br 0.45851 0.16288 0.68214 1.00000
  Br8 Br 0.95851 0.83712 0.81786 1.00000
  Br9 Br 0.85841 0.57626 0.35510 1.00000
  Br10 Br 0.35841 0.42374 0.14490 1.00000
  Br11 Br 0.14159 0.42374 0.64490 1.00000
  Br12 Br 0.64159 0.57626 0.85510 1.00000
  Br13 Br 0.66784 0.16123 0.18464 1.00000
  Br14 Br 0.16784 0.83877 0.31536 1.00000
  Br15 Br 0.33216 0.83877 0.81536 1.00000
  Br16 Br 0.83216 0.16123 0.68464 1.00000

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