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Nd12BeHg4

Alexandria ALEX

Alex-ID: agm099536638 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd12BeHg4
Alex-ID
agm099536638
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
510.47
ų
Cell a
9.9905
Å
Cell b
9.9905
Å
Cell c
5.1144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12BeHg4
Nd
12.00 · 70.6%
Be
1.00 · 5.9%
Hg
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-63.0907
eV
Raw total energy
-63.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
28.5146
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

NdBe13 Nd2Hg Nd

Computed at

2025-04-13 06:09:26

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: agm099536638).

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 agm099536638
data_agm099536638
_cell_length_a     9.99048
_cell_length_b     9.99048
_cell_length_c     5.11440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.46701
_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 0.73356 0.50000 1.00000
  Nd2 Nd 0.50000 0.74427 0.50000 1.00000
  Nd3 Nd 0.00000 0.26644 0.50000 1.00000
  Nd4 Nd 0.50000 0.25573 0.50000 1.00000
  Nd5 Nd 0.73356 0.00000 0.50000 1.00000
  Nd6 Nd 0.26644 0.00000 0.50000 1.00000
  Nd7 Nd 0.74427 0.50000 0.50000 1.00000
  Nd8 Nd 0.25573 0.50000 0.50000 1.00000
  Nd9 Nd 0.00000 0.00000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.00000 1.00000
  Nd11 Nd 0.00000 0.50000 0.00000 1.00000
  Nd12 Nd 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.74680 0.74680 0.00000 1.00000
  Hg2 Hg 0.25320 0.74680 0.00000 1.00000
  Hg3 Hg 0.74680 0.25320 0.00000 1.00000
  Hg4 Hg 0.25320 0.25320 0.00000 1.00000
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