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Ca2ZnAg5

Alexandria ALEX

Alex-ID: agm005992085 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2ZnAg5
Alex-ID
agm005992085
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
359.61
ų
Cell a
4.3219
Å
Cell b
8.8018
Å
Cell c
9.7519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnAg5
Ca
4.00 · 25.0%
Zn
2.00 · 12.5%
Ag
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-42.1073
eV
Raw total energy
-42.1073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
5.9191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ca2ZnAg3 Ca2Ag7 CaZn3Ag2

Computed at

2023-08-21 18:36:08

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: agm005992085).

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 agm005992085
data_agm005992085
_cell_length_a     4.32189
_cell_length_b     8.80175
_cell_length_c     9.75187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.21216
_cell_volume       359.60920
_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 0.80710 0.61420 0.75000 1.00000
  Ca2 Ca 0.19290 0.38580 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.45766 0.91532 0.75000 1.00000
  Zn2 Zn 0.54234 0.08468 0.25000 1.00000
  Ag1 Ag 0.19967 0.39934 0.89800 1.00000
  Ag2 Ag 0.80033 0.60066 0.10200 1.00000
  Ag3 Ag 0.19967 0.39934 0.60200 1.00000
  Ag4 Ag 0.80033 0.60066 0.39800 1.00000
  Ag5 Ag 0.36606 0.73211 0.96221 1.00000
  Ag6 Ag 0.63394 0.26789 0.03779 1.00000
  Ag7 Ag 0.36606 0.73211 0.53779 1.00000
  Ag8 Ag 0.63394 0.26789 0.46221 1.00000
  Ag9 Ag 0.61064 0.22128 0.75000 1.00000
  Ag10 Ag 0.38936 0.77872 0.25000 1.00000
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