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Ce2PmHg5

Alexandria ALEX

Alex-ID: agm003480128 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2PmHg5
Alex-ID
agm003480128
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.41
ų
Cell a
5.1645
Å
Cell b
5.1645
Å
Cell c
8.6929
Å
α angle
107.28
°
β angle
107.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmHg5
Ce
2.00 · 25.0%
Pm
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-20.9197
eV
Raw total energy
-20.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2975
Total magnetisation
2.1782
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Pm3Hg4 CePmHg2 CeHg2

Computed at

2022-02-20 11:00:10.364758

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: agm003480128).

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 agm003480128
data_agm003480128
_cell_length_a     5.16451
_cell_length_b     5.16451
_cell_length_c     8.69287
_cell_angle_alpha  107.28074
_cell_angle_beta   107.28074
_cell_angle_gamma  90.00000
_cell_volume       210.40571
_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
  Ce1 Ce 0.73530 0.73530 0.47060 1.00000
  Ce2 Ce 0.26470 0.26470 0.52940 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.87940 0.37939 0.75879 1.00000
  Hg3 Hg 0.37940 0.87939 0.75879 1.00000
  Hg4 Hg 0.12060 0.62061 0.24121 1.00000
  Hg5 Hg 0.62060 0.12061 0.24121 1.00000
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