CeBe6

Alexandria ALEX

Alex-ID: agm005547541 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

CeBe6

Alex-ID

agm005547541

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

321.79

Å³

Cell a

4.4349

Cell b

7.6941

Cell c

9.4303

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CeBe6

4.00 · 14.3%

24.00 · 85.7%

Energy & Stability

Energy above hull

0.1988

eV/atom

Formation energy

0.0516

eV/atom

Corrected total energy

-111.7208

Raw total energy

-111.7208

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0177

DOS at Fermi level

11.1936

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6_31_spg62

Decomposition

CeBe13 Ce

Computed at

2023-05-29 07:45:51.571305

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: agm005547541).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005547541
data_agm005547541
_cell_length_a     4.43493
_cell_length_b     7.69408
_cell_length_c     9.43034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.78892
_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
  Ce1 Ce 0.75000 0.23589 0.94529 1.00000
  Ce2 Ce 0.25000 0.76411 0.05471 1.00000
  Ce3 Ce 0.75000 0.73589 0.55471 1.00000
  Ce4 Ce 0.25000 0.26411 0.44529 1.00000
  Be1 Be 0.75000 0.56993 0.02208 1.00000
  Be2 Be 0.25000 0.43007 0.97792 1.00000
  Be3 Be 0.75000 0.06993 0.47792 1.00000
  Be4 Be 0.25000 0.93007 0.52208 1.00000
  Be5 Be 0.00501 0.43546 0.18911 1.00000
  Be6 Be 0.50501 0.56454 0.81089 1.00000
  Be7 Be 0.49499 0.93546 0.31089 1.00000
  Be8 Be 0.99499 0.06454 0.68911 1.00000
  Be9 Be 0.99499 0.56454 0.81089 1.00000
  Be10 Be 0.49499 0.43546 0.18911 1.00000
  Be11 Be 0.50501 0.06454 0.68911 1.00000
  Be12 Be 0.00501 0.93546 0.31089 1.00000
  Be13 Be 0.25000 0.12933 0.14921 1.00000
  Be14 Be 0.75000 0.87067 0.85079 1.00000
  Be15 Be 0.25000 0.62933 0.35079 1.00000
  Be16 Be 0.75000 0.37067 0.64921 1.00000
  Be17 Be 0.25000 0.80280 0.74432 1.00000
  Be18 Be 0.75000 0.19720 0.25568 1.00000
  Be19 Be 0.25000 0.30280 0.75568 1.00000
  Be20 Be 0.75000 0.69720 0.24432 1.00000
  Be21 Be 0.25000 0.54810 0.60897 1.00000
  Be22 Be 0.75000 0.45190 0.39103 1.00000
  Be23 Be 0.25000 0.04810 0.89103 1.00000
  Be24 Be 0.75000 0.95190 0.10897 1.00000

Get direct link