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HEAS Data Platform · Materials Science Database

Er4Ag3Ir

Alexandria ALEX

Alex-ID: agm056603558 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Er4Ag3Ir
Alex-ID
agm056603558
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
359.29
ų
Cell a
4.9806
Å
Cell b
7.2464
Å
Cell c
9.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ag3Ir
Er
8.00 · 50.0%
Ag
6.00 · 37.5%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.5017
eV/atom
Corrected total energy
-79.3598
eV
Raw total energy
-79.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.8798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_264_spg2

Decomposition

Er4Ag3Ir

Computed at

2024-10-02 13:43:13.773649

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: agm056603558).

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 agm056603558
data_agm056603558
_cell_length_a     4.98063
_cell_length_b     7.24636
_cell_length_c     9.95512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.29460
_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 0.75000 0.74291 0.63791 1.00000
  Er2 Er 0.25000 0.72835 0.88276 1.00000
  Er3 Er 0.25000 0.74291 0.36209 1.00000
  Er4 Er 0.75000 0.72835 0.11724 1.00000
  Er5 Er 0.25000 0.27165 0.88276 1.00000
  Er6 Er 0.75000 0.25709 0.63791 1.00000
  Er7 Er 0.75000 0.27165 0.11724 1.00000
  Er8 Er 0.25000 0.25709 0.36209 1.00000
  Ag1 Ag 0.75000 0.50000 0.38858 1.00000
  Ag2 Ag 0.25000 0.50000 0.61142 1.00000
  Ag3 Ag 0.25000 0.00000 0.63095 1.00000
  Ag4 Ag 0.25000 0.00000 0.11758 1.00000
  Ag5 Ag 0.75000 0.00000 0.36905 1.00000
  Ag6 Ag 0.75000 0.00000 0.88242 1.00000
  Ir1 Ir 0.75000 0.50000 0.87045 1.00000
  Ir2 Ir 0.25000 0.50000 0.12955 1.00000
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