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UCr3(HgSe2)4

Alexandria ALEX

Alex-ID: agm048468757 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
UCr3(HgSe2)4
Alex-ID
agm048468757
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.50
ų
Cell a
7.2345
Å
Cell b
7.2318
Å
Cell c
10.2585
Å
α angle
90.28
°
β angle
110.48
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCr3(HgSe2)4
U
1.00 · 6.3%
Cr
3.00 · 18.8%
Hg
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.4701
eV/atom
Corrected total energy
-77.0482
eV
Raw total energy
-77.0482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.1168
Total magnetisation
7.9965
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Cr2HgSe4 U(CrSe3)2 Hg

Computed at

2025-01-01 13:16:19

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: agm048468757).

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 agm048468757
data_agm048468757
_cell_length_a     7.23445
_cell_length_b     7.23182
_cell_length_c     10.25853
_cell_angle_alpha  90.28057
_cell_angle_beta   110.47663
_cell_angle_gamma  120.01968
_cell_volume       424.50401
_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
  U1 U 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.03621 0.76697 0.33660 1.00000
  Se2 Se 0.56864 0.76694 0.33663 1.00000
  Se3 Se 0.93400 0.71801 0.65107 1.00000
  Se4 Se 0.56850 0.29929 0.33653 1.00000
  Se5 Se 0.43150 0.70071 0.66347 1.00000
  Se6 Se 0.06600 0.28199 0.34893 1.00000
  Se7 Se 0.43136 0.23306 0.66337 1.00000
  Se8 Se 0.96379 0.23303 0.66340 1.00000
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