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CePm2MgHg2

Alexandria ALEX

Alex-ID: agm095603203 · Space group: P-3m1 (#164)

Basic Information

Formula
CePm2MgHg2
Alex-ID
agm095603203
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
168.06
ų
Cell a
5.3894
Å
Cell b
5.3894
Å
Cell c
6.6813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2MgHg2
Ce
1.00 · 16.7%
Pm
2.00 · 33.3%
Mg
1.00 · 16.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-19.3532
eV
Raw total energy
-19.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5054
Total magnetisation
1.7003
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

PmHg PmMgHg Ce

Computed at

2025-04-16 16:13:05

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: agm095603203).

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 agm095603203
data_agm095603203
_cell_length_a     5.38937
_cell_length_b     5.38937
_cell_length_c     6.68133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.06202
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33333 0.66667 0.29751 1.00000
  Pm2 Pm 0.66667 0.33333 0.70249 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.77962 1.00000
  Hg2 Hg 0.66667 0.33333 0.22038 1.00000
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