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Ca2Zn(CoGe)4

Alexandria ALEX

Alex-ID: agm020213905 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca2Zn(CoGe)4
Alex-ID
agm020213905
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.45
ų
Cell a
6.1708
Å
Cell b
6.1708
Å
Cell c
10.8161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn(CoGe)4
Ca
4.00 · 18.2%
Zn
2.00 · 9.1%
Co
8.00 · 36.4%
Ge
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.3921
eV/atom
Corrected total energy
-113.1209
eV
Raw total energy
-113.1209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
14.3293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_17_spg63

Decomposition

Zn53Co7 CaZn11 Ca(Co2Ge3)2 Ca(CoGe)2

Computed at

2024-10-26 11:44:55.905858

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: agm020213905).

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 agm020213905
data_agm020213905
_cell_length_a     6.17078
_cell_length_b     6.17078
_cell_length_c     10.81614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.94337
_cell_volume       373.44569
_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 0.29475 0.70525 0.50000 1.00000
  Ca2 Ca 0.29475 0.70525 0.00000 1.00000
  Ca3 Ca 0.70525 0.29475 0.50000 1.00000
  Ca4 Ca 0.70525 0.29475 0.00000 1.00000
  Zn1 Zn 0.52177 0.52177 0.75000 1.00000
  Zn2 Zn 0.47823 0.47823 0.25000 1.00000
  Co1 Co 0.76172 0.00404 0.75000 1.00000
  Co2 Co 0.99596 0.23828 0.25000 1.00000
  Co3 Co 0.23828 0.99596 0.25000 1.00000
  Co4 Co 0.00404 0.76172 0.75000 1.00000
  Co5 Co 0.17877 0.17877 0.63441 1.00000
  Co6 Co 0.82123 0.82123 0.36559 1.00000
  Co7 Co 0.17877 0.17877 0.86559 1.00000
  Co8 Co 0.82123 0.82123 0.13441 1.00000
  Ge1 Ge 0.40916 0.02810 0.75000 1.00000
  Ge2 Ge 0.97190 0.59084 0.25000 1.00000
  Ge3 Ge 0.59084 0.97190 0.25000 1.00000
  Ge4 Ge 0.02810 0.40916 0.75000 1.00000
  Ge5 Ge 0.82322 0.82322 0.57382 1.00000
  Ge6 Ge 0.17678 0.17678 0.42618 1.00000
  Ge7 Ge 0.82322 0.82322 0.92618 1.00000
  Ge8 Ge 0.17678 0.17678 0.07382 1.00000
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