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Er2HgB2Rh5

Alexandria ALEX

Alex-ID: agm005138559 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2HgB2Rh5
Alex-ID
agm005138559
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
300.06
ų
Cell a
3.2202
Å
Cell b
9.6531
Å
Cell c
9.6531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HgB2Rh5
Er
4.00 · 20.0%
Hg
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.7032
eV/atom
Corrected total energy
-133.2619
eV
Raw total energy
-133.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Er3Hg3Rh2 Er2B6Rh ErBRh3 Hg

Computed at

2022-07-14 14:07:38.232906

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: agm005138559).

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 agm005138559
data_agm005138559
_cell_length_a     3.22020
_cell_length_b     9.65308
_cell_length_c     9.65308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.06415
_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 0.67590 0.17590 1.00000
  Er2 Er 0.00000 0.32410 0.82410 1.00000
  Er3 Er 0.00000 0.17590 0.32410 1.00000
  Er4 Er 0.00000 0.82410 0.67590 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12198 0.62198 1.00000
  B2 B 0.00000 0.87802 0.37802 1.00000
  B3 B 0.00000 0.62198 0.87802 1.00000
  B4 B 0.00000 0.37802 0.12198 1.00000
  Rh1 Rh 0.50000 0.22792 0.07058 1.00000
  Rh2 Rh 0.50000 0.77208 0.92942 1.00000
  Rh3 Rh 0.50000 0.07058 0.77208 1.00000
  Rh4 Rh 0.50000 0.72792 0.42942 1.00000
  Rh5 Rh 0.50000 0.92942 0.22792 1.00000
  Rh6 Rh 0.50000 0.27208 0.57058 1.00000
  Rh7 Rh 0.50000 0.57058 0.72792 1.00000
  Rh8 Rh 0.50000 0.42942 0.27208 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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