Navigation

HEAS Data Platform · Materials Science Database

Er2Zn12Au7

Alexandria ALEX

Alex-ID: agm005667495 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Er2Zn12Au7
Alex-ID
agm005667495
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
386.11
ų
Cell a
4.0514
Å
Cell b
10.4903
Å
Cell c
10.4903
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn12Au7
Er
2.00 · 9.5%
Zn
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.3200
eV/atom
Corrected total energy
-54.1250
eV
Raw total energy
-54.1250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

ErZn3Au2 Zn3Au ErAu2

Computed at

2023-06-21 09:47:06.409648

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: agm005667495).

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 agm005667495
data_agm005667495
_cell_length_a     4.05141
_cell_length_b     10.49027
_cell_length_c     10.49028
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       386.10973
_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
  Er1 Er 0.24846 0.33333 0.66667 1.00000
  Er2 Er 0.75154 0.66667 0.33333 1.00000
  Zn1 Zn 0.24975 0.60661 0.03708 1.00000
  Zn2 Zn 0.24975 0.43047 0.39339 1.00000
  Zn3 Zn 0.24975 0.96292 0.56953 1.00000
  Zn4 Zn 0.75025 0.39339 0.96292 1.00000
  Zn5 Zn 0.75025 0.56953 0.60661 1.00000
  Zn6 Zn 0.75025 0.03708 0.43047 1.00000
  Zn7 Zn 0.24272 0.10768 0.26464 1.00000
  Zn8 Zn 0.24272 0.15696 0.89232 1.00000
  Zn9 Zn 0.24272 0.73536 0.84304 1.00000
  Zn10 Zn 0.75728 0.89232 0.73536 1.00000
  Zn11 Zn 0.75728 0.84304 0.10768 1.00000
  Zn12 Zn 0.75728 0.26464 0.15696 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.25084 0.85729 0.28284 1.00000
  Au3 Au 0.25084 0.42556 0.14271 1.00000
  Au4 Au 0.25084 0.71716 0.57444 1.00000
  Au5 Au 0.74916 0.14271 0.71716 1.00000
  Au6 Au 0.74916 0.57444 0.85729 1.00000
  Au7 Au 0.74916 0.28284 0.42556 1.00000
Get direct link