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Er5(HgSe)2

Alexandria ALEX

Alex-ID: agm005567321 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Er5(HgSe)2
Alex-ID
agm005567321
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
460.25
ų
Cell a
8.6028
Å
Cell b
6.9673
Å
Cell c
8.4320
Å
α angle
114.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(HgSe)2
Er
10.00 · 55.6%
Hg
4.00 · 22.2%
Se
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.8247
eV/atom
Corrected total energy
-75.8802
eV
Raw total energy
-75.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
13.0614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_550_spg64

Decomposition

Er5HgSe4 Er2Hg ErHg

Computed at

2023-06-03 09:44:47.947331

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: agm005567321).

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 agm005567321
data_agm005567321
_cell_length_a     8.60282
_cell_length_b     6.96726
_cell_length_c     8.43200
_cell_angle_alpha  114.40249
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.24892
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.81748 0.79780 0.27755 1.00000
  Er4 Er 0.18252 0.47975 0.27755 1.00000
  Er5 Er 0.31748 0.97975 0.27755 1.00000
  Er6 Er 0.68252 0.29780 0.27755 1.00000
  Er7 Er 0.18252 0.20220 0.72245 1.00000
  Er8 Er 0.81748 0.52025 0.72245 1.00000
  Er9 Er 0.68252 0.02025 0.72245 1.00000
  Er10 Er 0.31748 0.70220 0.72245 1.00000
  Hg1 Hg 0.00000 0.20730 0.41461 1.00000
  Hg2 Hg 0.50000 0.70730 0.41461 1.00000
  Hg3 Hg 0.00000 0.79270 0.58539 1.00000
  Hg4 Hg 0.50000 0.29270 0.58539 1.00000
  Se1 Se 0.67259 0.86607 1.00000 1.00000
  Se2 Se 0.32741 0.13393 0.00000 1.00000
  Se3 Se 0.17259 0.63393 0.00000 1.00000
  Se4 Se 0.82741 0.36607 1.00000 1.00000
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