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CaAc2Nd2Ag5

Alexandria ALEX

Alex-ID: agm005139946 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CaAc2Nd2Ag5
Alex-ID
agm005139946
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
574.52
ų
Cell a
4.1806
Å
Cell b
11.7228
Å
Cell c
11.7228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2Nd2Ag5
Ca
2.00 · 10.0%
Ac
4.00 · 20.0%
Nd
4.00 · 20.0%
Ag
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.1217
eV/atom
Corrected total energy
-70.4731
eV
Raw total energy
-70.4731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_47_spg127

Decomposition

CaNdAg2 AcAg NdAg

Computed at

2022-07-14 17:14:30.194129

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: agm005139946).

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 agm005139946
data_agm005139946
_cell_length_a     4.18058
_cell_length_b     11.72284
_cell_length_c     11.72284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.51565
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.67139 0.17139 1.00000
  Ac2 Ac 0.00000 0.32861 0.82861 1.00000
  Ac3 Ac 0.00000 0.17139 0.32861 1.00000
  Ac4 Ac 0.00000 0.82861 0.67139 1.00000
  Nd1 Nd 0.00000 0.12981 0.62981 1.00000
  Nd2 Nd 0.00000 0.87019 0.37019 1.00000
  Nd3 Nd 0.00000 0.62981 0.87019 1.00000
  Nd4 Nd 0.00000 0.37019 0.12981 1.00000
  Ag1 Ag 0.50000 0.18007 0.08117 1.00000
  Ag2 Ag 0.50000 0.81993 0.91883 1.00000
  Ag3 Ag 0.50000 0.08117 0.81993 1.00000
  Ag4 Ag 0.50000 0.68007 0.41883 1.00000
  Ag5 Ag 0.50000 0.91883 0.18007 1.00000
  Ag6 Ag 0.50000 0.31993 0.58117 1.00000
  Ag7 Ag 0.50000 0.58117 0.68007 1.00000
  Ag8 Ag 0.50000 0.41883 0.31993 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
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