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HEAS Data Platform · Materials Science Database

Er4AgHg3

Alexandria ALEX

Alex-ID: agm003554152 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Er4AgHg3
Alex-ID
agm003554152
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
203.23
ų
Cell a
3.7420
Å
Cell b
4.7781
Å
Cell c
11.3666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4AgHg3
Er
4.00 · 50.0%
Ag
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.3770
eV/atom
Corrected total energy
-25.2015
eV
Raw total energy
-25.2015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4668
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Er4AgHg3

Computed at

2022-03-21 10:00:45.331624

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: agm003554152).

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 agm003554152
data_agm003554152
_cell_length_a     3.74202
_cell_length_b     4.77812
_cell_length_c     11.36660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.23274
_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 0.50000 0.50000 0.34868 1.00000
  Er2 Er 0.00000 0.50000 0.85780 1.00000
  Er3 Er 0.00000 0.00000 0.14398 1.00000
  Er4 Er 0.50000 0.00000 0.64910 1.00000
  Ag1 Ag 0.50000 0.50000 0.08245 1.00000
  Hg1 Hg 0.00000 0.50000 0.58736 1.00000
  Hg2 Hg 0.00000 0.00000 0.41263 1.00000
  Hg3 Hg 0.50000 0.00000 0.91800 1.00000
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