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CeBe2ZnAu4

Alexandria ALEX

Alex-ID: agm004802147 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeBe2ZnAu4
Alex-ID
agm004802147
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.38
ų
Cell a
4.2486
Å
Cell b
4.2486
Å
Cell c
9.3707
Å
α angle
76.90
°
β angle
76.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBe2ZnAu4
Ce
1.00 · 12.5%
Be
2.00 · 25.0%
Zn
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.2475
eV/atom
Corrected total energy
-29.7536
eV
Raw total energy
-29.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4172
Total magnetisation
0.8699
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ce(ZnAu2)2 Be5Au BeAu CeAu3

Computed at

2022-07-17 22:49:06.035913

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: agm004802147).

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 agm004802147
data_agm004802147
_cell_length_a     4.24858
_cell_length_b     4.24858
_cell_length_c     9.37067
_cell_angle_alpha  76.89738
_cell_angle_beta   76.89738
_cell_angle_gamma  60.00000
_cell_volume       141.37622
_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 0.76282 0.76282 0.71153 1.00000
  Be2 Be 0.23718 0.23718 0.28847 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.40055 0.40055 0.79836 1.00000
  Au2 Au 0.87309 0.87309 0.38074 1.00000
  Au3 Au 0.12691 0.12691 0.61926 1.00000
  Au4 Au 0.59945 0.59945 0.20164 1.00000
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