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Cs3Np5Br12

Alexandria ALEX

Alex-ID: agm001822697 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cs3Np5Br12
Alex-ID
agm001822697
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,425.91
ų
Cell a
16.4487
Å
Cell b
16.4487
Å
Cell c
16.4487
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Np5Br12
Np
20.00 · 25.0%
Cs
12.00 · 15.0%
Br
48.00 · 60.0%

Energy & Stability

Energy above hull
0.4138
eV/atom
Formation energy
-0.9977
eV/atom
Corrected total energy
-429.2069
eV
Raw total energy
-429.2069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
275.8928
Total magnetisation
103.4407
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

CsNp2Br7 Cs3NpBr6 NpBr

Computed at

2022-05-08 18:49:09.041456

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: agm001822697).

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 agm001822697
data_agm001822697
_cell_length_a     16.44874
_cell_length_b     16.44874
_cell_length_c     16.44874
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3425.91074
_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
  Np1 Np 0.12500 0.37500 0.25000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Np4 Np 0.37500 0.25000 0.12500 1.00000
  Np5 Np 0.50000 0.00000 0.50000 1.00000
  Np6 Np 0.50000 0.50000 0.00000 1.00000
  Np7 Np 0.12500 0.75000 0.37500 1.00000
  Np8 Np 0.75000 0.12500 0.87500 1.00000
  Np9 Np 0.75000 0.62500 0.37500 1.00000
  Np10 Np 0.37500 0.12500 0.75000 1.00000
  Np11 Np 0.62500 0.87500 0.25000 1.00000
  Np12 Np 0.50000 0.50000 0.50000 1.00000
  Np13 Np 0.50000 0.00000 0.00000 1.00000
  Np14 Np 0.00000 0.00000 0.50000 1.00000
  Np15 Np 0.25000 0.37500 0.62500 1.00000
  Np16 Np 0.25000 0.87500 0.12500 1.00000
  Np17 Np 0.00000 0.50000 0.50000 1.00000
  Np18 Np 0.87500 0.25000 0.62500 1.00000
  Np19 Np 0.62500 0.75000 0.87500 1.00000
  Np20 Np 0.87500 0.62500 0.75000 1.00000
  Cs1 Cs 0.75000 0.37500 0.12500 1.00000
  Cs2 Cs 0.87500 0.75000 0.12500 1.00000
  Cs3 Cs 0.37500 0.75000 0.62500 1.00000
  Cs4 Cs 0.25000 0.12500 0.37500 1.00000
  Cs5 Cs 0.87500 0.12500 0.25000 1.00000
  Cs6 Cs 0.37500 0.62500 0.25000 1.00000
  Cs7 Cs 0.62500 0.37500 0.75000 1.00000
  Cs8 Cs 0.12500 0.87500 0.75000 1.00000
  Cs9 Cs 0.75000 0.87500 0.62500 1.00000
  Cs10 Cs 0.62500 0.25000 0.37500 1.00000
  Cs11 Cs 0.12500 0.25000 0.87500 1.00000
  Cs12 Cs 0.25000 0.62500 0.87500 1.00000
  Br1 Br 0.70033 0.11206 0.02511 1.00000
  Br2 Br 0.32478 0.52511 0.41305 1.00000
  Br3 Br 0.97489 0.38794 0.29967 1.00000
  Br4 Br 0.52511 0.20033 0.11206 1.00000
  Br5 Br 0.58827 0.70033 0.67522 1.00000
  Br6 Br 0.97489 0.58695 0.17522 1.00000
  Br7 Br 0.32478 0.79967 0.41173 1.00000
  Br8 Br 0.08695 0.91173 0.11206 1.00000
  Br9 Br 0.58695 0.97489 0.67522 1.00000
  Br10 Br 0.70033 0.58827 0.17522 1.00000
  Br11 Br 0.79967 0.47489 0.38794 1.00000
  Br12 Br 0.82478 0.91305 0.02511 1.00000
  Br13 Br 0.11206 0.70033 0.52511 1.00000
  Br14 Br 0.38794 0.41305 0.08827 1.00000
  Br15 Br 0.08827 0.91305 0.38794 1.00000
  Br16 Br 0.41173 0.11206 0.58695 1.00000
  Br17 Br 0.08827 0.17522 0.20033 1.00000
  Br18 Br 0.47489 0.67522 0.08695 1.00000
  Br19 Br 0.82478 0.91173 0.29967 1.00000
  Br20 Br 0.11206 0.41173 0.08695 1.00000
  Br21 Br 0.38794 0.97489 0.79967 1.00000
  Br22 Br 0.58695 0.61206 0.41173 1.00000
  Br23 Br 0.91305 0.82478 0.52511 1.00000
  Br24 Br 0.79967 0.32478 0.91173 1.00000
  Br25 Br 0.41305 0.38794 0.58827 1.00000
  Br26 Br 0.08695 0.17522 0.47489 1.00000
  Br27 Br 0.20033 0.67522 0.08827 1.00000
  Br28 Br 0.17522 0.08827 0.70033 1.00000
  Br29 Br 0.61206 0.02511 0.20033 1.00000
  Br30 Br 0.88794 0.58827 0.91305 1.00000
  Br31 Br 0.52511 0.32478 0.91305 1.00000
  Br32 Br 0.58827 0.88794 0.41305 1.00000
  Br33 Br 0.91173 0.82478 0.79967 1.00000
  Br34 Br 0.91173 0.08695 0.61206 1.00000
  Br35 Br 0.88794 0.29967 0.47489 1.00000
  Br36 Br 0.17522 0.08695 0.97489 1.00000
  Br37 Br 0.61206 0.58695 0.91173 1.00000
  Br38 Br 0.41305 0.02511 0.32478 1.00000
  Br39 Br 0.29967 0.41173 0.82478 1.00000
  Br40 Br 0.20033 0.52511 0.61206 1.00000
  Br41 Br 0.91305 0.08827 0.88794 1.00000
  Br42 Br 0.67522 0.20033 0.58827 1.00000
  Br43 Br 0.47489 0.79967 0.88794 1.00000
  Br44 Br 0.02511 0.41305 0.82478 1.00000
  Br45 Br 0.41173 0.29967 0.32478 1.00000
  Br46 Br 0.02511 0.61206 0.70033 1.00000
  Br47 Br 0.67522 0.47489 0.58695 1.00000
  Br48 Br 0.29967 0.88794 0.97489 1.00000
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