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NdZrAgS4

Alexandria ALEX

Alex-ID: agm065768044 · Space group: Imma (#74)

Basic Information

Formula
NdZrAgS4
Alex-ID
agm065768044
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
350.40
ų
Cell a
7.9296
Å
Cell b
7.9296
Å
Cell c
7.9296
Å
α angle
122.26
°
β angle
118.36
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZrAgS4
Nd
2.00 · 14.3%
Zr
2.00 · 14.3%
Ag
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-1.7649
eV/atom
Corrected total energy
-90.0722
eV
Raw total energy
-84.7645
eV

Electronic Structure

Indirect band gap
0.5952
eV
Direct band gap
0.5952
eV
DOS at Fermi level
-0.0290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1003_spg44

Decomposition

Nd2ZrS5 ZrS3 Ag

Computed at

2025-02-13 09:36:07

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: agm065768044).

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 agm065768044
data_agm065768044
_cell_length_a     7.92964
_cell_length_b     7.92964
_cell_length_c     7.92964
_cell_angle_alpha  122.25904
_cell_angle_beta   118.35674
_cell_angle_gamma  89.50107
_cell_volume       350.40038
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.62024 0.37024 0.25000 1.00000
  Ag2 Ag 0.37976 0.62976 0.75000 1.00000
  S1 S 0.77219 0.77216 0.49998 1.00000
  S2 S 0.78109 0.25177 0.52932 1.00000
  S3 S 0.22244 0.25177 0.97068 1.00000
  S4 S 0.77219 0.27221 0.00003 1.00000
  S5 S 0.22781 0.72779 0.99997 1.00000
  S6 S 0.21891 0.74823 0.47068 1.00000
  S7 S 0.77756 0.74823 0.02932 1.00000
  S8 S 0.22781 0.22784 0.50003 1.00000
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