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Ca2Nd2Ge3

Alexandria ALEX

Alex-ID: agm003312554 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Nd2Ge3
Alex-ID
agm003312554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.91
ų
Cell a
4.3023
Å
Cell b
7.1188
Å
Cell c
7.5698
Å
α angle
115.65
°
β angle
90.00
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2Ge3
Ca
2.00 · 28.6%
Nd
2.00 · 28.6%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.5597
eV/atom
Corrected total energy
-31.3188
eV
Raw total energy
-31.3188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Ca(NdGe)2 Ca3(NdGe2)2

Computed at

2022-01-23 05:16:29.724787

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: agm003312554).

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 agm003312554
data_agm003312554
_cell_length_a     4.30226
_cell_length_b     7.11881
_cell_length_c     7.56975
_cell_angle_alpha  115.64531
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58831
_cell_volume       196.90926
_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 0.89164 0.78328 0.23816 1.00000
  Ca2 Ca 0.10836 0.21672 0.76184 1.00000
  Nd1 Nd 0.84086 0.68172 0.72993 1.00000
  Nd2 Nd 0.15914 0.31828 0.27007 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.58396 0.16792 0.45499 1.00000
  Ge3 Ge 0.41604 0.83208 0.54501 1.00000
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