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AcNdAg

Alexandria ALEX

Alex-ID: agm005651311 · Space group: P2_1/c (#14)

Basic Information

Formula
AcNdAg
Alex-ID
agm005651311
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
411.19
ų
Cell a
7.4025
Å
Cell b
7.4385
Å
Cell c
8.1578
Å
α angle
66.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdAg
Ac
4.00 · 33.3%
Nd
4.00 · 33.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.0628
eV/atom
Corrected total energy
-47.6815
eV
Raw total energy
-47.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.5232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

Nd AcAg

Computed at

2023-06-16 20:07:19.970948

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: agm005651311).

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 agm005651311
data_agm005651311
_cell_length_a     7.40247
_cell_length_b     7.43849
_cell_length_c     8.15778
_cell_angle_alpha  66.26058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.18544
_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 0.16522 0.73780 0.90686 1.00000
  Ac2 Ac 0.33478 0.73780 0.40686 1.00000
  Ac3 Ac 0.83478 0.26220 0.09314 1.00000
  Ac4 Ac 0.66522 0.26220 0.59314 1.00000
  Nd1 Nd 0.66922 0.81132 0.02028 1.00000
  Nd2 Nd 0.33078 0.18868 0.97972 1.00000
  Nd3 Nd 0.16922 0.18868 0.47972 1.00000
  Nd4 Nd 0.83078 0.81132 0.52028 1.00000
  Ag1 Ag 0.54445 0.57834 0.79943 1.00000
  Ag2 Ag 0.45555 0.42166 0.20057 1.00000
  Ag3 Ag 0.95555 0.57834 0.29943 1.00000
  Ag4 Ag 0.04445 0.42166 0.70057 1.00000
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