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NaEr2AgS4

Alexandria ALEX

Alex-ID: agm004778956 · Space group: Imma (#74)

Basic Information

Formula
NaEr2AgS4
Alex-ID
agm004778956
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
349.83
ų
Cell a
7.9122
Å
Cell b
7.9122
Å
Cell c
7.8230
Å
α angle
119.61
°
β angle
119.61
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr2AgS4
Na
2.00 · 12.5%
Er
4.00 · 25.0%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.8975
eV/atom
Corrected total energy
-89.9724
eV
Raw total energy
-84.6647
eV

Electronic Structure

Indirect band gap
1.9311
eV
Direct band gap
2.3200
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ErAgS2 NaErS2

Computed at

2023-02-07 15:40:57.720544

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: agm004778956).

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 agm004778956
data_agm004778956
_cell_length_a     7.91220
_cell_length_b     7.91220
_cell_length_c     7.82298
_cell_angle_alpha  119.61467
_cell_angle_beta   119.61469
_cell_angle_gamma  90.15912
_cell_volume       349.82672
_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
  Na1 Na 0.00000 0.50000 0.00001 1.00000
  Na2 Na 1.00000 0.50000 0.49999 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 1.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.99999 0.00000 1.00000 1.00000
  S1 S 0.27096 0.75644 0.01371 1.00000
  S2 S 0.74356 0.22904 0.48629 1.00000
  S3 S 0.25644 0.77095 0.51371 1.00000
  S4 S 0.72906 0.24356 0.98629 1.00000
  S5 S 0.74399 0.75623 0.01037 1.00000
  S6 S 0.74377 0.75601 0.48963 1.00000
  S7 S 0.25623 0.24400 0.51037 1.00000
  S8 S 0.25601 0.24377 0.98963 1.00000
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