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NdAgHgF6

Alexandria ALEX

Alex-ID: agm005102349 · Space group: P4_2nm (#102)

Basic Information

Formula
NdAgHgF6
Alex-ID
agm005102349
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
333.71
ų
Cell a
5.4363
Å
Cell b
5.4363
Å
Cell c
11.2917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAgHgF6
Nd
2.00 · 11.1%
Ag
2.00 · 11.1%
Hg
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-2.7429
eV/atom
Corrected total energy
-82.3882
eV
Raw total energy
-82.3882
eV

Electronic Structure

Indirect band gap
1.3195
eV
Direct band gap
1.3846
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.1027
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

AgF HgF2 NdF3

Computed at

2022-08-06 15:33:19.973767

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: agm005102349).

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 agm005102349
data_agm005102349
_cell_length_a     5.43632
_cell_length_b     5.43632
_cell_length_c     11.29171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.71098
_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
  Nd1 Nd 0.50000 0.50000 0.16693 1.00000
  Nd2 Nd 0.00000 0.00000 0.66693 1.00000
  Ag1 Ag 0.50000 0.50000 0.50025 1.00000
  Ag2 Ag 0.00000 0.00000 0.00025 1.00000
  Hg1 Hg 0.50000 0.50000 0.83445 1.00000
  Hg2 Hg 0.00000 0.00000 0.33445 1.00000
  F1 F 0.18485 0.81515 0.50463 1.00000
  F2 F 0.81515 0.18485 0.50463 1.00000
  F3 F 0.31515 0.31515 0.00463 1.00000
  F4 F 0.68485 0.68485 0.00463 1.00000
  F5 F 0.20233 0.79767 0.17671 1.00000
  F6 F 0.79767 0.20233 0.17671 1.00000
  F7 F 0.29767 0.29767 0.67671 1.00000
  F8 F 0.70233 0.70233 0.67671 1.00000
  F9 F 0.79863 0.20137 0.81785 1.00000
  F10 F 0.20137 0.79863 0.81785 1.00000
  F11 F 0.70137 0.70137 0.31785 1.00000
  F12 F 0.29863 0.29863 0.31785 1.00000
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