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NdEr2Hg3

Alexandria ALEX

Alex-ID: agm017369444 · Space group: Imma (#74)

Basic Information

Formula
NdEr2Hg3
Alex-ID
agm017369444
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
313.28
ų
Cell a
9.1153
Å
Cell b
9.1153
Å
Cell c
9.1153
Å
α angle
146.63
°
β angle
130.61
°
γ angle
60.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2Hg3
Nd
2.00 · 16.7%
Er
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4401
eV/atom
Corrected total energy
-35.2429
eV
Raw total energy
-35.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.2486
Total magnetisation
1.2849
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NdEr3Hg4 NdErHg2

Computed at

2025-01-02 18:00:34

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: agm017369444).

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 agm017369444
data_agm017369444
_cell_length_a     9.11530
_cell_length_b     9.11530
_cell_length_c     9.11530
_cell_angle_alpha  146.62790
_cell_angle_beta   130.60578
_cell_angle_gamma  60.92417
_cell_volume       313.27668
_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 0.07896 0.32896 0.75000 1.00000
  Nd2 Nd 0.92104 0.67104 0.25000 1.00000
  Er1 Er 0.41512 0.66512 0.75000 1.00000
  Er2 Er 0.75656 0.00656 0.75000 1.00000
  Er3 Er 0.58488 0.33488 0.25000 1.00000
  Er4 Er 0.24344 0.99344 0.25000 1.00000
  Hg1 Hg 0.18575 0.16205 0.02370 1.00000
  Hg2 Hg 0.36164 0.83795 0.52370 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.81425 0.83795 0.97630 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
  Hg6 Hg 0.63836 0.16205 0.47630 1.00000
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