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Nd4ErHg2

Alexandria ALEX

Alex-ID: agm003460322 · Space group: P1 (#1)

Basic Information

Formula
Nd4ErHg2
Alex-ID
agm003460322
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
426.37
ų
Cell a
8.5476
Å
Cell b
8.9634
Å
Cell c
9.5010
Å
α angle
138.66
°
β angle
117.39
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ErHg2
Nd
8.00 · 57.1%
Er
2.00 · 14.3%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-51.1309
eV
Raw total energy
-51.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
15.3623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1540_spg1

Decomposition

Nd2Hg Er2Hg Nd

Computed at

2022-03-01 07:23:30.492711

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: agm003460322).

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 agm003460322
data_agm003460322
_cell_length_a     8.54764
_cell_length_b     8.96345
_cell_length_c     9.50103
_cell_angle_alpha  138.65770
_cell_angle_beta   117.38917
_cell_angle_gamma  71.62664
_cell_volume       426.37456
_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 0.82878 0.11481 0.09847 1.00000
  Nd2 Nd 0.35542 0.66512 0.10206 1.00000
  Nd3 Nd 0.92674 0.54271 0.67688 1.00000
  Nd4 Nd 0.76403 0.90814 0.57419 1.00000
  Nd5 Nd 0.27584 0.21784 0.48579 1.00000
  Nd6 Nd 0.39253 0.00996 0.71056 1.00000
  Nd7 Nd 0.56289 0.61014 0.77095 1.00000
  Nd8 Nd 0.95696 0.87161 0.28390 1.00000
  Er1 Er 0.12495 0.52760 0.35810 1.00000
  Er2 Er 0.20769 0.97931 0.94533 1.00000
  Hg1 Hg 0.71351 0.43371 0.01727 1.00000
  Hg2 Hg 0.58761 0.09238 0.30054 1.00000
  Hg3 Hg 0.49864 0.46629 0.31010 1.00000
  Hg4 Hg 0.05440 0.31039 0.86585 1.00000
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