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CaBeZnAu6

Alexandria ALEX

Alex-ID: agm005073750 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaBeZnAu6
Alex-ID
agm005073750
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
341.63
ų
Cell a
6.9855
Å
Cell b
8.8802
Å
Cell c
7.8894
Å
α angle
124.25
°
β angle
116.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeZnAu6
Ca
2.00 · 11.1%
Be
2.00 · 11.1%
Zn
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.2472
eV/atom
Corrected total energy
-57.7900
eV
Raw total energy
-57.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
4.7968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

CaBe3Au10 CaBe3Au5 Ca2(ZnAu3)3

Computed at

2022-08-06 08:10:36.527903

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: agm005073750).

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 agm005073750
data_agm005073750
_cell_length_a     6.98553
_cell_length_b     8.88021
_cell_length_c     7.88944
_cell_angle_alpha  124.24904
_cell_angle_beta   116.27720
_cell_angle_gamma  90.00000
_cell_volume       341.62832
_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
  Ca1 Ca 0.71476 0.46476 0.42953 1.00000
  Ca2 Ca 0.28524 0.53524 0.57047 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.56897 0.81897 0.13794 1.00000
  Au2 Au 0.00197 0.25197 0.00393 1.00000
  Au3 Au 0.91070 0.13019 0.25054 1.00000
  Au4 Au 0.33984 0.62035 0.25054 1.00000
  Au5 Au 0.33984 0.13019 0.25054 1.00000
  Au6 Au 0.91070 0.62035 0.25054 1.00000
  Au7 Au 0.43103 0.18103 0.86206 1.00000
  Au8 Au 0.99803 0.74803 0.99607 1.00000
  Au9 Au 0.08930 0.86981 0.74946 1.00000
  Au10 Au 0.66016 0.37965 0.74946 1.00000
  Au11 Au 0.66016 0.86981 0.74946 1.00000
  Au12 Au 0.08930 0.37965 0.74946 1.00000
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