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Ca3Zn6Ge5

Alexandria ALEX

Alex-ID: agm005698926 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca3Zn6Ge5
Alex-ID
agm005698926
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
553.39
ų
Cell a
4.1621
Å
Cell b
10.6383
Å
Cell c
12.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn6Ge5
Ca
6.00 · 21.4%
Zn
12.00 · 42.9%
Ge
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-82.8324
eV
Raw total energy
-82.8324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1079
eV
DOS at Fermi level
7.3908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Ca3(ZnGe)4 Ca2Zn5Ge3 Ge

Computed at

2023-06-30 08:56:07.014017

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: agm005698926).

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 agm005698926
data_agm005698926
_cell_length_a     4.16210
_cell_length_b     10.63833
_cell_length_c     12.49808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.38820
_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 0.00000 0.24750 0.66743 1.00000
  Ca2 Ca 0.50000 0.75250 0.16743 1.00000
  Ca3 Ca 0.50000 0.75250 0.83257 1.00000
  Ca4 Ca 0.00000 0.24617 0.00000 1.00000
  Ca5 Ca 0.50000 0.75383 0.50000 1.00000
  Ca6 Ca 0.00000 0.24750 0.33257 1.00000
  Zn1 Zn 0.00000 0.99781 0.83838 1.00000
  Zn2 Zn 0.50000 0.00219 0.66162 1.00000
  Zn3 Zn 0.50000 0.37872 0.82522 1.00000
  Zn4 Zn 0.50000 0.52247 0.00000 1.00000
  Zn5 Zn 0.00000 0.47753 0.50000 1.00000
  Zn6 Zn 0.00000 0.62128 0.67478 1.00000
  Zn7 Zn 0.00000 0.62128 0.32522 1.00000
  Zn8 Zn 0.50000 0.99683 0.00000 1.00000
  Zn9 Zn 0.00000 0.99781 0.16162 1.00000
  Zn10 Zn 0.50000 0.37872 0.17478 1.00000
  Zn11 Zn 0.00000 0.00317 0.50000 1.00000
  Zn12 Zn 0.50000 0.00219 0.33838 1.00000
  Ge1 Ge 0.00000 0.51877 0.86560 1.00000
  Ge2 Ge 0.00000 0.85747 0.66656 1.00000
  Ge3 Ge 0.00000 0.84260 0.00000 1.00000
  Ge4 Ge 0.50000 0.48123 0.63440 1.00000
  Ge5 Ge 0.50000 0.15740 0.50000 1.00000
  Ge6 Ge 0.00000 0.51877 0.13440 1.00000
  Ge7 Ge 0.50000 0.48123 0.36560 1.00000
  Ge8 Ge 0.00000 0.85747 0.33344 1.00000
  Ge9 Ge 0.50000 0.14253 0.83344 1.00000
  Ge10 Ge 0.50000 0.14253 0.16656 1.00000
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