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Pm4CdHg7

Alexandria ALEX

Alex-ID: agm006088095 · Space group: P-1 (#2)

Basic Information

Formula
Pm4CdHg7
Alex-ID
agm006088095
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.44
ų
Cell a
5.3965
Å
Cell b
7.4859
Å
Cell c
10.0551
Å
α angle
71.48
°
β angle
58.99
°
γ angle
89.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CdHg7
Pm
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-26.1015
eV
Raw total energy
-26.1015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
7.9217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_234_spg2

Decomposition

PmHg2 Pm2CdHg3

Computed at

2023-08-13 04:02:10.662620

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: agm006088095).

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 agm006088095
data_agm006088095
_cell_length_a     5.39648
_cell_length_b     7.48589
_cell_length_c     10.05509
_cell_angle_alpha  71.48480
_cell_angle_beta   58.99033
_cell_angle_gamma  89.23060
_cell_volume       324.44116
_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 0.47562 0.59517 0.26859 1.00000
  Pm2 Pm 0.52438 0.40483 0.73141 1.00000
  Pm3 Pm 0.57700 0.91581 0.68290 1.00000
  Pm4 Pm 0.42300 0.08419 0.31710 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.78915 0.42697 0.96449 1.00000
  Hg2 Hg 0.21085 0.57303 0.03551 1.00000
  Hg3 Hg 0.12420 0.21083 0.63437 1.00000
  Hg4 Hg 0.87580 0.78917 0.36563 1.00000
  Hg5 Hg 0.14082 0.68687 0.61151 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.85918 0.31313 0.38849 1.00000
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