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Ca2Nb3Ge2

Alexandria ALEX

Alex-ID: agm010074532 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Nb3Ge2
Alex-ID
agm010074532
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.45
ų
Cell a
6.1973
Å
Cell b
6.1973
Å
Cell c
8.0824
Å
α angle
62.68
°
β angle
62.68
°
γ angle
35.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nb3Ge2
Ca
2.00 · 28.6%
Nb
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3236
eV/atom
Formation energy
-0.1373
eV/atom
Corrected total energy
-44.4093
eV
Raw total energy
-44.4093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Nb2Ge Ca2Ge Nb

Computed at

2024-06-24 11:41:45.826953

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: agm010074532).

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 agm010074532
data_agm010074532
_cell_length_a     6.19731
_cell_length_b     6.19731
_cell_length_c     8.08239
_cell_angle_alpha  62.68338
_cell_angle_beta   62.68338
_cell_angle_gamma  35.36599
_cell_volume       157.45368
_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 0.37894 0.37894 0.26938 1.00000
  Ca2 Ca 0.62106 0.62106 0.73062 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.84812 0.84812 0.92868 1.00000
  Nb3 Nb 0.15188 0.15188 0.07132 1.00000
  Ge1 Ge 0.66872 0.66872 0.29938 1.00000
  Ge2 Ge 0.33128 0.33128 0.70062 1.00000
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