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Ca2Nd(AgGe)2

Alexandria ALEX

Alex-ID: agm004546136 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Nd(AgGe)2
Alex-ID
agm004546136
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.56
ų
Cell a
4.6215
Å
Cell b
4.6215
Å
Cell c
9.6515
Å
α angle
76.15
°
β angle
76.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd(AgGe)2
Ca
2.00 · 28.6%
Nd
1.00 · 14.3%
Ag
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.4560
eV/atom
Corrected total energy
-26.9054
eV
Raw total energy
-26.9054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

CaAg2 Ca3(NdGe2)2 Ca3AgGe3 NdAgGe

Computed at

2022-06-22 00:14:28.741764

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: agm004546136).

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 agm004546136
data_agm004546136
_cell_length_a     4.62146
_cell_length_b     4.62146
_cell_length_c     9.65150
_cell_angle_alpha  76.14788
_cell_angle_beta   76.14788
_cell_angle_gamma  60.00000
_cell_volume       171.56159
_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 0.12753 0.12753 0.61742 1.00000
  Ca2 Ca 0.87247 0.87247 0.38258 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.59720 0.59720 0.20841 1.00000
  Ag2 Ag 0.40280 0.40280 0.79159 1.00000
  Ge1 Ge 0.73982 0.73982 0.78053 1.00000
  Ge2 Ge 0.26018 0.26018 0.21947 1.00000
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