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Er8TcHg2

Alexandria ALEX

Alex-ID: agm003533799 · Space group: C2/m (#12)

Basic Information

Formula
Er8TcHg2
Alex-ID
agm003533799
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.76
ų
Cell a
5.2472
Å
Cell b
6.8837
Å
Cell c
9.0486
Å
α angle
108.68
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8TcHg2
Er
8.00 · 72.7%
Tc
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.2110
eV/atom
Corrected total energy
-49.9116
eV
Raw total energy
-49.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3144
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_570_spg12

Decomposition

Er2Hg Er4TcHg Er

Computed at

2022-03-18 09:15:57.915615

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: agm003533799).

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 agm003533799
data_agm003533799
_cell_length_a     5.24717
_cell_length_b     6.88365
_cell_length_c     9.04856
_cell_angle_alpha  108.68041
_cell_angle_beta   106.85465
_cell_angle_gamma  90.00000
_cell_volume       294.75519
_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 0.40785 0.57406 0.81570 1.00000
  Er2 Er 0.65569 0.95369 0.31138 1.00000
  Er3 Er 0.80509 0.71037 0.61018 1.00000
  Er4 Er 0.97709 0.20816 0.95418 1.00000
  Er5 Er 0.19491 0.28963 0.38982 1.00000
  Er6 Er 0.34431 0.04631 0.68862 1.00000
  Er7 Er 0.59215 0.42594 0.18430 1.00000
  Er8 Er 0.02291 0.79184 0.04582 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81659 0.29398 0.63318 1.00000
  Hg2 Hg 0.18341 0.70602 0.36682 1.00000
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