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CaNd2Ag3

Alexandria ALEX

Alex-ID: agm017550862 · Space group: Cmmm (#65)

Basic Information

Formula
CaNd2Ag3
Alex-ID
agm017550862
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.70
ų
Cell a
8.2929
Å
Cell b
8.2929
Å
Cell c
7.6225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2Ag3
Ca
2.00 · 16.7%
Nd
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.2790
eV/atom
Corrected total energy
-43.5495
eV
Raw total energy
-43.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.4248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

CaNdAg2 NdAg

Computed at

2024-11-14 05:42:42.301266

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: agm017550862).

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 agm017550862
data_agm017550862
_cell_length_a     8.29287
_cell_length_b     8.29287
_cell_length_c     7.62250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10590
_cell_volume       314.70413
_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 0.33134 0.66866 0.50000 1.00000
  Ca2 Ca 0.66866 0.33134 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.33405 0.66595 0.00000 1.00000
  Nd4 Nd 0.66595 0.33405 0.00000 1.00000
  Ag1 Ag 0.83483 0.16517 0.24457 1.00000
  Ag2 Ag 0.50000 0.50000 0.74808 1.00000
  Ag3 Ag 0.16517 0.83483 0.75543 1.00000
  Ag4 Ag 0.83483 0.16517 0.75543 1.00000
  Ag5 Ag 0.16517 0.83483 0.24457 1.00000
  Ag6 Ag 0.50000 0.50000 0.25192 1.00000
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