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Nd2Er5Ni2Hg

Alexandria ALEX

Alex-ID: agm033433701 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Er5Ni2Hg
Alex-ID
agm033433701
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
518.74
ų
Cell a
3.5885
Å
Cell b
12.0233
Å
Cell c
12.0232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er5Ni2Hg
Nd
4.00 · 20.0%
Er
10.00 · 50.0%
Ni
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.3029
eV/atom
Corrected total energy
-94.6342
eV
Raw total energy
-94.6342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1216
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Er10NiHg3 ErNi Nd

Computed at

2025-03-05 07:48:13

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: agm033433701).

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 agm033433701
data_agm033433701
_cell_length_a     3.58845
_cell_length_b     12.02328
_cell_length_c     12.02319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.73972
_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 0.00000 0.67667 0.67652 1.00000
  Nd2 Nd 0.00000 0.32333 0.32348 1.00000
  Nd3 Nd 0.00000 0.17667 0.82348 1.00000
  Nd4 Nd 0.00000 0.82333 0.17652 1.00000
  Er1 Er 0.50000 0.21210 0.56523 1.00000
  Er2 Er 0.50000 0.78790 0.43477 1.00000
  Er3 Er 0.50000 0.06508 0.28790 1.00000
  Er4 Er 0.50000 0.71210 0.93477 1.00000
  Er5 Er 0.50000 0.93492 0.71210 1.00000
  Er6 Er 0.50000 0.28790 0.06523 1.00000
  Er7 Er 0.50000 0.56508 0.21210 1.00000
  Er8 Er 0.50000 0.43492 0.78790 1.00000
  Er9 Er 0.50000 0.50000 0.50000 1.00000
  Er10 Er 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.12784 0.12787 1.00000
  Ni2 Ni 0.00000 0.87216 0.87213 1.00000
  Ni3 Ni 0.00000 0.62784 0.37213 1.00000
  Ni4 Ni 0.00000 0.37216 0.62787 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
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