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Er4Ag4Se3

Alexandria ALEX

Alex-ID: agm008789873 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er4Ag4Se3
Alex-ID
agm008789873
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.41
ų
Cell a
18.6027
Å
Cell b
18.6027
Å
Cell c
3.7904
Å
α angle
95.74
°
β angle
95.74
°
γ angle
11.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ag4Se3
Er
4.00 · 36.4%
Ag
4.00 · 36.4%
Se
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
-0.7766
eV/atom
Corrected total energy
-48.6705
eV
Raw total energy
-48.6705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
5.0551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

ErAg3 ErAg2 Er5Se6

Computed at

2024-06-01 19:07:54.362542

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: agm008789873).

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 agm008789873
data_agm008789873
_cell_length_a     18.60273
_cell_length_b     18.60273
_cell_length_c     3.79044
_cell_angle_alpha  95.73564
_cell_angle_beta   95.73564
_cell_angle_gamma  11.68877
_cell_volume       264.40539
_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
  Er1 Er 0.44457 0.44457 0.44330 1.00000
  Er2 Er 0.55543 0.55543 0.55670 1.00000
  Er3 Er 0.18261 0.18261 0.68363 1.00000
  Er4 Er 0.81739 0.81739 0.31637 1.00000
  Ag1 Ag 0.90347 0.90347 0.90313 1.00000
  Ag2 Ag 0.73626 0.73626 0.23652 1.00000
  Ag3 Ag 0.26374 0.26374 0.76348 1.00000
  Ag4 Ag 0.09653 0.09653 0.09687 1.00000
  Se1 Se 0.34053 0.34053 0.83923 1.00000
  Se2 Se 0.65947 0.65947 0.16077 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
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