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Pm6CuHg2

Alexandria ALEX

Alex-ID: agm003489239 · Space group: Immm (#71)

Basic Information

Formula
Pm6CuHg2
Alex-ID
agm003489239
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
288.56
ų
Cell a
5.1710
Å
Cell b
7.3579
Å
Cell c
8.8128
Å
α angle
114.67
°
β angle
106.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CuHg2
Pm
6.00 · 66.7%
Cu
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-33.4023
eV
Raw total energy
-33.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8839
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Pm2Hg PmCu Pm

Computed at

2022-02-24 11:41:44.620645

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: agm003489239).

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 agm003489239
data_agm003489239
_cell_length_a     5.17095
_cell_length_b     7.35791
_cell_length_c     8.81279
_cell_angle_alpha  114.67411
_cell_angle_beta   106.96295
_cell_angle_gamma  90.00000
_cell_volume       288.55804
_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
  Pm1 Pm 0.16004 0.40419 0.32059 1.00000
  Pm2 Pm 0.83996 0.08360 0.67941 1.00000
  Pm3 Pm 0.83996 0.59581 0.67941 1.00000
  Pm4 Pm 0.50000 0.23071 0.00000 1.00000
  Pm5 Pm 0.16004 0.91640 0.32059 1.00000
  Pm6 Pm 0.50000 0.76929 1.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66562 0.66596 0.33191 1.00000
  Hg2 Hg 0.33438 0.33404 0.66809 1.00000
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