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Ca2Nb3Ge4

Alexandria ALEX

Alex-ID: agm005676443 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca2Nb3Ge4
Alex-ID
agm005676443
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
349.94
ų
Cell a
7.0648
Å
Cell b
7.2474
Å
Cell c
7.2330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nb3Ge4
Ca
4.00 · 22.2%
Nb
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.5180
eV/atom
Corrected total energy
-114.6893
eV
Raw total energy
-114.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

NbGe2 Nb5Ge3 CaGe

Computed at

2023-06-26 18:48:36.937395

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: agm005676443).

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 agm005676443
data_agm005676443
_cell_length_a     7.06482
_cell_length_b     7.24736
_cell_length_c     7.23296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.10336
_cell_volume       349.94277
_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 0.55814 0.18052 0.33546 1.00000
  Ca2 Ca 0.94186 0.81948 0.83546 1.00000
  Ca3 Ca 0.44186 0.81948 0.66454 1.00000
  Ca4 Ca 0.05814 0.18052 0.16454 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.75122 0.26222 0.82054 1.00000
  Nb4 Nb 0.74878 0.73778 0.32054 1.00000
  Nb5 Nb 0.24878 0.73778 0.17946 1.00000
  Nb6 Nb 0.25122 0.26222 0.67946 1.00000
  Ge1 Ge 0.86790 0.08717 0.53770 1.00000
  Ge2 Ge 0.63210 0.91283 0.03770 1.00000
  Ge3 Ge 0.13210 0.91283 0.46230 1.00000
  Ge4 Ge 0.36790 0.08717 0.96230 1.00000
  Ge5 Ge 0.86327 0.48674 0.13187 1.00000
  Ge6 Ge 0.63673 0.51326 0.63187 1.00000
  Ge7 Ge 0.13673 0.51326 0.86813 1.00000
  Ge8 Ge 0.36327 0.48674 0.36813 1.00000
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