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NdZnAg2

Alexandria ALEX

Alex-ID: agm005698127 · Space group: C2/c (#15)

Basic Information

Formula
NdZnAg2
Alex-ID
agm005698127
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.88
ų
Cell a
5.4598
Å
Cell b
5.4545
Å
Cell c
7.1280
Å
α angle
100.62
°
β angle
112.52
°
γ angle
61.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZnAg2
Nd
2.00 · 25.0%
Zn
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-25.5287
eV
Raw total energy
-25.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
3.6849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2029_spg15

Decomposition

Nd2Zn3Ag4 NdAg2

Computed at

2023-07-13 18:18:01.353097

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: agm005698127).

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 agm005698127
data_agm005698127
_cell_length_a     5.45983
_cell_length_b     5.45449
_cell_length_c     7.12796
_cell_angle_alpha  100.62382
_cell_angle_beta   112.51881
_cell_angle_gamma  61.22480
_cell_volume       171.87539
_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
  Nd1 Nd 0.12709 0.25000 0.75417 1.00000
  Nd2 Nd 0.87291 0.75000 0.24583 1.00000
  Zn1 Zn 0.75126 0.25000 0.00253 1.00000
  Zn2 Zn 0.24874 0.75000 0.99747 1.00000
  Ag1 Ag 0.75233 0.90226 0.67226 1.00000
  Ag2 Ag 0.41992 0.59774 0.67226 1.00000
  Ag3 Ag 0.24767 0.09774 0.32774 1.00000
  Ag4 Ag 0.58008 0.40226 0.32774 1.00000
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