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Zr3Cr4HgN8

Alexandria ALEX

Alex-ID: agm049093371 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr3Cr4HgN8
Alex-ID
agm049093371
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.13
ų
Cell a
6.1889
Å
Cell b
6.1889
Å
Cell c
6.1889
Å
α angle
61.73
°
β angle
61.73
°
γ angle
61.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Cr4HgN8
Zr
3.00 · 18.8%
Cr
4.00 · 25.0%
Hg
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3202
eV/atom
Formation energy
-0.7805
eV/atom
Corrected total energy
-140.6074
eV
Raw total energy
-140.6074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2604
Total magnetisation
10.1775
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Zr3N4 CrN Hg

Computed at

2024-08-15 00:26:30.126656

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: agm049093371).

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 agm049093371
data_agm049093371
_cell_length_a     6.18889
_cell_length_b     6.18889
_cell_length_c     6.18889
_cell_angle_alpha  61.73198
_cell_angle_beta   61.73198
_cell_angle_gamma  61.73198
_cell_volume       174.12521
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  N1 N 0.73178 0.25358 0.73178 1.00000
  N2 N 0.73178 0.73178 0.25358 1.00000
  N3 N 0.75764 0.75764 0.75764 1.00000
  N4 N 0.25358 0.73178 0.73178 1.00000
  N5 N 0.74642 0.26822 0.26822 1.00000
  N6 N 0.24236 0.24236 0.24236 1.00000
  N7 N 0.26822 0.26822 0.74642 1.00000
  N8 N 0.26822 0.74642 0.26822 1.00000
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