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CePm3Hg2

Alexandria ALEX

Alex-ID: agm012775161 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CePm3Hg2
Alex-ID
agm012775161
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
356.53
ų
Cell a
5.3045
Å
Cell b
6.9178
Å
Cell c
9.7160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Hg2
Ce
2.00 · 16.7%
Pm
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.2445
eV/atom
Corrected total energy
-44.7494
eV
Raw total energy
-44.7494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
21.5306
Total magnetisation
3.0052
μB

Additional Information

Prototype ID

AB2C3_1627_spg26

Decomposition

Pm2Hg PmHg Ce

Computed at

2025-02-23 00:19:27

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: agm012775161).

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 agm012775161
data_agm012775161
_cell_length_a     5.30452
_cell_length_b     6.91778
_cell_length_c     9.71599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.53334
_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 0.50000 0.51403 0.95340 1.00000
  Ce2 Ce 0.50000 0.01403 0.04660 1.00000
  Pm1 Pm 0.00000 0.49048 0.55188 1.00000
  Pm2 Pm 0.00000 0.99048 0.44812 1.00000
  Pm3 Pm 0.50000 0.67793 0.32575 1.00000
  Pm4 Pm 0.50000 0.17793 0.67425 1.00000
  Pm5 Pm 0.00000 0.31651 0.16892 1.00000
  Pm6 Pm 0.00000 0.81651 0.83108 1.00000
  Hg1 Hg 0.50000 0.72523 0.65005 1.00000
  Hg2 Hg 0.50000 0.22523 0.34995 1.00000
  Hg3 Hg 0.00000 0.27254 0.84586 1.00000
  Hg4 Hg 0.00000 0.77254 0.15414 1.00000
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