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La2SmZn2

Alexandria ALEX

Alex-ID: agm003399593 · Space group: Ibam (#72)

Basic Information

Formula
La2SmZn2
Alex-ID
agm003399593
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
291.44
ų
Cell a
6.2772
Å
Cell b
7.6431
Å
Cell c
7.8329
Å
α angle
119.20
°
β angle
113.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmZn2
La
4.00 · 40.0%
Sm
2.00 · 20.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-34.6490
eV
Raw total energy
-34.6490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
14.3574
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1506_spg72

Decomposition

La2SmZn3 LaSm2Zn3 La4Zn

Computed at

2022-02-12 03:22:34.384826

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: agm003399593).

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 agm003399593
data_agm003399593
_cell_length_a     6.27725
_cell_length_b     7.64306
_cell_length_c     7.83288
_cell_angle_alpha  119.20154
_cell_angle_beta   113.62187
_cell_angle_gamma  90.00000
_cell_volume       291.43616
_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 0.79776 0.63286 0.59552 1.00000
  La2 La 0.20224 0.36714 0.40448 1.00000
  La3 La 0.70224 0.03734 0.40448 1.00000
  La4 La 0.29776 0.96266 0.59552 1.00000
  Sm1 Sm 0.75000 0.50000 0.00000 1.00000
  Sm2 Sm 0.25000 0.50000 0.00000 1.00000
  Zn1 Zn 0.44310 0.78021 0.88619 1.00000
  Zn2 Zn 0.55690 0.21979 0.11381 1.00000
  Zn3 Zn 0.05690 0.89402 0.11381 1.00000
  Zn4 Zn 0.94310 0.10598 0.88619 1.00000
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