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CePm(NdHg)2

Alexandria ALEX

Alex-ID: agm049998144 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CePm(NdHg)2
Alex-ID
agm049998144
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
360.43
ų
Cell a
5.3280
Å
Cell b
6.9368
Å
Cell c
9.7521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm(NdHg)2
Ce
2.00 · 16.7%
Pm
2.00 · 16.7%
Nd
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.2396
eV/atom
Corrected total energy
-44.7772
eV
Raw total energy
-44.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
22.1456
Total magnetisation
3.0030
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

PmNd3Hg4 Nd2Hg Pm2Hg Ce

Computed at

2025-02-04 10:24:20

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: agm049998144).

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 agm049998144
data_agm049998144
_cell_length_a     5.32803
_cell_length_b     6.93677
_cell_length_c     9.75210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.43105
_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 0.99448 0.54631 1.00000
  Ce2 Ce 0.00000 0.49448 0.45369 1.00000
  Pm1 Pm 0.50000 0.19141 0.33114 1.00000
  Pm2 Pm 0.50000 0.69141 0.66886 1.00000
  Nd1 Nd 0.50000 0.01629 0.94816 1.00000
  Nd2 Nd 0.00000 0.32797 0.82554 1.00000
  Nd3 Nd 0.50000 0.51629 0.05184 1.00000
  Nd4 Nd 0.00000 0.82797 0.17446 1.00000
  Hg1 Hg 0.00000 0.28231 0.15253 1.00000
  Hg2 Hg 0.50000 0.23520 0.65220 1.00000
  Hg3 Hg 0.00000 0.78231 0.84747 1.00000
  Hg4 Hg 0.50000 0.73520 0.34780 1.00000
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