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CePr2NdHg4

Alexandria ALEX

Alex-ID: agm033697756 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePr2NdHg4
Alex-ID
agm033697756
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.90
ų
Cell a
5.4354
Å
Cell b
5.4354
Å
Cell c
7.7478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2NdHg4
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.3926
eV/atom
Corrected total energy
-24.8584
eV
Raw total energy
-24.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9416
Total magnetisation
2.8109
μB

Additional Information

Prototype ID

ABC2D4_62_spg10

Decomposition

PrNd3Hg4 Pr3NdHg4 CePrHg4 Ce

Computed at

2024-12-08 05:34:33

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: agm033697756).

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 agm033697756
data_agm033697756
_cell_length_a     5.43543
_cell_length_b     5.43543
_cell_length_c     7.74784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.90121
_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 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.75092 1.00000
  Hg2 Hg 0.50000 0.00000 0.24908 1.00000
  Hg3 Hg 0.00000 0.50000 0.24908 1.00000
  Hg4 Hg 0.00000 0.50000 0.75092 1.00000
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