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Ac(NdAg2)2

Alexandria ALEX

Alex-ID: agm006059778 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(NdAg2)2
Alex-ID
agm006059778
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.05
ų
Cell a
6.5078
Å
Cell b
6.5078
Å
Cell c
6.5078
Å
α angle
118.62
°
β angle
105.10
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(NdAg2)2
Ac
1.00 · 14.3%
Nd
2.00 · 28.6%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
-0.0543
eV/atom
Corrected total energy
-25.4386
eV
Raw total energy
-25.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

AcAg2 NdAg

Computed at

2023-08-28 00:52:05

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: agm006059778).

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 agm006059778
data_agm006059778
_cell_length_a     6.50784
_cell_length_b     6.50784
_cell_length_c     6.50784
_cell_angle_alpha  118.62299
_cell_angle_beta   105.09843
_cell_angle_gamma  105.09842
_cell_volume       208.05466
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
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