Navigation

HEAS Data Platform · Materials Science Database

La(SmZn)2

Alexandria ALEX

Alex-ID: agm033432944 · Space group: I4/mmm (#139)

Basic Information

Formula
La(SmZn)2
Alex-ID
agm033432944
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.93
ų
Cell a
10.2141
Å
Cell b
10.2141
Å
Cell c
10.2141
Å
α angle
159.07
°
β angle
159.07
°
γ angle
29.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SmZn)2
La
1.00 · 20.0%
Sm
2.00 · 40.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-18.1611
eV
Raw total energy
-18.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6796
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_557_spg2

Decomposition

LaSm3Zn2 LaSm2Zn3 La4Zn

Computed at

2025-04-14 01:01:43

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: agm033432944).

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 agm033432944
data_agm033432944
_cell_length_a     10.21405
_cell_length_b     10.21405
_cell_length_c     10.21405
_cell_angle_alpha  159.06794
_cell_angle_beta   159.06794
_cell_angle_gamma  29.77186
_cell_volume       135.92878
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.81717 0.81717 0.00000 1.00000
  Sm2 Sm 0.18283 0.18283 0.00000 1.00000
  Zn1 Zn 0.59859 0.59859 0.00000 1.00000
  Zn2 Zn 0.40141 0.40141 0.00000 1.00000
Get direct link