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CsPm(BeBr4)2

Alexandria ALEX

Alex-ID: agm004893290 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsPm(BeBr4)2
Alex-ID
agm004893290
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
418.48
ų
Cell a
6.7189
Å
Cell b
6.7189
Å
Cell c
11.3851
Å
α angle
72.84
°
β angle
72.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPm(BeBr4)2
Cs
1.00 · 8.3%
Pm
1.00 · 8.3%
Be
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-1.4150
eV/atom
Corrected total energy
-43.4230
eV
Raw total energy
-43.4230
eV

Electronic Structure

Indirect band gap
3.3889
eV
Direct band gap
3.3943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

Cs2BeBr4 PmBr3 BeBr2

Computed at

2022-08-10 08:02:38.847618

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: agm004893290).

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 agm004893290
data_agm004893290
_cell_length_a     6.71893
_cell_length_b     6.71893
_cell_length_c     11.38510
_cell_angle_alpha  72.83794
_cell_angle_beta   72.83794
_cell_angle_gamma  60.00000
_cell_volume       418.47612
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25591 0.25591 0.23226 1.00000
  Be2 Be 0.74409 0.74409 0.76774 1.00000
  Br1 Br 0.19002 0.19002 0.42993 1.00000
  Br2 Br 0.59025 0.28429 0.16090 1.00000
  Br3 Br 0.80998 0.80998 0.57007 1.00000
  Br4 Br 0.96457 0.59025 0.16090 1.00000
  Br5 Br 0.03543 0.40975 0.83910 1.00000
  Br6 Br 0.28429 0.96457 0.16090 1.00000
  Br7 Br 0.71571 0.03543 0.83910 1.00000
  Br8 Br 0.40975 0.71571 0.83910 1.00000
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