Navigation

HEAS Data Platform · Materials Science Database

La2Nd2SmHg5

Alexandria ALEX

Alex-ID: agm005144495 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Nd2SmHg5
Alex-ID
agm005144495
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
582.06
ų
Cell a
4.6667
Å
Cell b
11.1681
Å
Cell c
11.1681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2SmHg5
La
4.00 · 20.0%
Nd
4.00 · 20.0%
Sm
2.00 · 10.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-57.9168
eV
Raw total energy
-57.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4190
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

NdSm3Hg4 Nd3SmHg4 LaHg

Computed at

2022-07-14 21:00:12.742156

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: agm005144495).

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 agm005144495
data_agm005144495
_cell_length_a     4.66668
_cell_length_b     11.16810
_cell_length_c     11.16810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       582.05800
_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
  La1 La 0.00000 0.67579 0.17579 1.00000
  La2 La 0.00000 0.32421 0.82421 1.00000
  La3 La 0.00000 0.17579 0.32421 1.00000
  La4 La 0.00000 0.82421 0.67579 1.00000
  Nd1 Nd 0.00000 0.12786 0.62786 1.00000
  Nd2 Nd 0.00000 0.87214 0.37214 1.00000
  Nd3 Nd 0.00000 0.62786 0.87214 1.00000
  Nd4 Nd 0.00000 0.37214 0.12786 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.18266 0.08550 1.00000
  Hg2 Hg 0.50000 0.81734 0.91450 1.00000
  Hg3 Hg 0.50000 0.08550 0.81734 1.00000
  Hg4 Hg 0.50000 0.68266 0.41450 1.00000
  Hg5 Hg 0.50000 0.91450 0.18266 1.00000
  Hg6 Hg 0.50000 0.31734 0.58550 1.00000
  Hg7 Hg 0.50000 0.58550 0.68266 1.00000
  Hg8 Hg 0.50000 0.41450 0.31734 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
Get direct link