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Ce5PmHg6

Alexandria ALEX

Alex-ID: agm006118435 · Space group: Immm (#71)

Basic Information

Formula
Ce5PmHg6
Alex-ID
agm006118435
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.47
ų
Cell a
5.3835
Å
Cell b
7.7044
Å
Cell c
9.3480
Å
α angle
65.66
°
β angle
73.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PmHg6
Hg
6.00 · 50.0%
Ce
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.2820
eV/atom
Corrected total energy
-39.9697
eV
Raw total energy
-39.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
43.5691
Total magnetisation
5.4529
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CePmHg2 CeHg

Computed at

2023-09-17 00:13:24.547716

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: agm006118435).

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 agm006118435
data_agm006118435
_cell_length_a     5.38351
_cell_length_b     7.70436
_cell_length_c     9.34799
_cell_angle_alpha  65.66431
_cell_angle_beta   73.40711
_cell_angle_gamma  89.99976
_cell_volume       335.47272
_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
  Hg1 Hg 0.83833 0.59038 0.32741 1.00000
  Hg2 Hg 0.83833 0.08221 0.32743 1.00000
  Hg3 Hg 0.50001 0.75746 0.00000 1.00000
  Hg4 Hg 0.49999 0.24254 1.00000 1.00000
  Hg5 Hg 0.16167 0.91779 0.67257 1.00000
  Hg6 Hg 0.16167 0.40962 0.67259 1.00000
  Ce1 Ce 0.67071 0.17261 0.65477 1.00000
  Ce2 Ce 0.33622 0.33448 0.33105 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.66378 0.66552 0.66895 1.00000
  Ce5 Ce 0.32929 0.82739 0.34523 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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