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La4Sm2Mg

Alexandria ALEX

Alex-ID: agm005890514 · Space group: C2/c (#15)

Basic Information

Formula
La4Sm2Mg
Alex-ID
agm005890514
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
485.43
ų
Cell a
7.3335
Å
Cell b
7.3347
Å
Cell c
9.2446
Å
α angle
89.46
°
β angle
89.46
°
γ angle
102.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm2Mg
La
8.00 · 57.1%
Sm
4.00 · 28.6%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1283
eV/atom
Corrected total energy
-59.7064
eV
Raw total energy
-59.7064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
22.3301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2876_spg15

Decomposition

La5SmMg6 La5Sm LaSm

Computed at

2023-10-14 01:36:15

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: agm005890514).

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 agm005890514
data_agm005890514
_cell_length_a     7.33355
_cell_length_b     7.33470
_cell_length_c     9.24462
_cell_angle_alpha  89.46134
_cell_angle_beta   89.46099
_cell_angle_gamma  102.49654
_cell_volume       485.42682
_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 0.95504 0.63765 0.47220 1.00000
  La2 La 0.29418 0.11193 0.02795 1.00000
  La3 La 0.04658 0.17366 0.34208 1.00000
  La4 La 0.36192 0.04410 0.52793 1.00000
  La5 La 0.82645 0.95435 0.65747 1.00000
  La6 La 0.20429 0.57642 0.15750 1.00000
  La7 La 0.88767 0.70512 0.97221 1.00000
  La8 La 0.42362 0.79651 0.84212 1.00000
  Sm1 Sm 0.62535 0.87500 0.24971 1.00000
  Sm2 Sm 0.62435 0.37512 0.75059 1.00000
  Sm3 Sm 0.12499 0.37535 0.74971 1.00000
  Sm4 Sm 0.62513 0.37435 0.25059 1.00000
  Mg1 Mg 0.42120 0.57927 0.49996 1.00000
  Mg2 Mg 0.82923 0.17116 0.99997 1.00000
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