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CeBe4AlNi3

Alexandria ALEX

Alex-ID: agm085774855 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CeBe4AlNi3
Alex-ID
agm085774855
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
116.68
ų
Cell a
4.8134
Å
Cell b
4.8134
Å
Cell c
5.8153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBe4AlNi3
Ce
1.00 · 11.1%
Be
4.00 · 44.4%
Al
1.00 · 11.1%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2716
eV/atom
Formation energy
-0.1608
eV/atom
Corrected total energy
-43.3835
eV
Raw total energy
-43.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.0500
Total magnetisation
0.6540
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

CeBe13 CeAl3Ni2 BeNi CeAlNi

Computed at

2025-02-22 23:20:20

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: agm085774855).

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 agm085774855
data_agm085774855
_cell_length_a     4.81336
_cell_length_b     4.81336
_cell_length_c     5.81529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.68080
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.80187 1.00000
  Be2 Be 0.66667 0.33333 0.19813 1.00000
  Be3 Be 0.66667 0.33333 0.80187 1.00000
  Be4 Be 0.33333 0.66667 0.19813 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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