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CaNpHg4

Alexandria ALEX

Alex-ID: agm014697315 · Space group: Immm (#71)

Basic Information

Formula
CaNpHg4
Alex-ID
agm014697315
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.93
ų
Cell a
6.1248
Å
Cell b
6.1248
Å
Cell c
6.1248
Å
α angle
131.79
°
β angle
108.26
°
γ angle
91.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNpHg4
Ca
1.00 · 16.7%
Np
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-16.6968
eV
Raw total energy
-16.6968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.1019
Total magnetisation
4.3895
μB

Additional Information

Prototype ID

ABC4_510_spg12

Decomposition

CaHg3 Hg Np

Computed at

2025-04-15 23:47:33

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: agm014697315).

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 agm014697315
data_agm014697315
_cell_length_a     6.12476
_cell_length_b     6.12476
_cell_length_c     6.12476
_cell_angle_alpha  131.78878
_cell_angle_beta   108.26015
_cell_angle_gamma  91.16212
_cell_volume       153.93207
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.93197 0.66782 0.26414 1.00000
  Hg2 Hg 0.59632 0.33218 0.26414 1.00000
  Hg3 Hg 0.06803 0.33218 0.73586 1.00000
  Hg4 Hg 0.40368 0.66782 0.73586 1.00000
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