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Pm5Cd2Hg

Alexandria ALEX

Alex-ID: agm005971237 · Space group: Pbam (#55)

Basic Information

Formula
Pm5Cd2Hg
Alex-ID
agm005971237
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
478.17
ų
Cell a
5.3772
Å
Cell b
6.7609
Å
Cell c
13.1531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Cd2Hg
Pm
10.00 · 62.5%
Cd
4.00 · 25.0%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-55.6475
eV
Raw total energy
-55.6475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3164
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C5_956_spg55

Decomposition

Pm2Cd Pm2Hg PmCd

Computed at

2023-08-21 21:46:38

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: agm005971237).

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 agm005971237
data_agm005971237
_cell_length_a     5.37719
_cell_length_b     6.76087
_cell_length_c     13.15308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.17393
_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 0.50000 0.34507 0.11230 1.00000
  Pm2 Pm 0.50000 0.65493 0.88770 1.00000
  Pm3 Pm 0.50000 0.84507 0.38770 1.00000
  Pm4 Pm 0.50000 0.15493 0.61230 1.00000
  Pm5 Pm 0.00000 0.85222 0.72423 1.00000
  Pm6 Pm 0.00000 0.14778 0.27577 1.00000
  Pm7 Pm 0.00000 0.35222 0.77577 1.00000
  Pm8 Pm 0.00000 0.64778 0.22423 1.00000
  Pm9 Pm 0.00000 0.50000 0.50000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.37117 0.36427 1.00000
  Cd2 Cd 0.50000 0.62883 0.63573 1.00000
  Cd3 Cd 0.50000 0.12883 0.86427 1.00000
  Cd4 Cd 0.50000 0.87117 0.13573 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
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