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La3(Sm4Er)2

Alexandria ALEX

Alex-ID: agm005648679 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
La3(Sm4Er)2
Alex-ID
agm005648679
Elements
3
Sites
26
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
905.40
ų
Cell a
8.7159
Å
Cell b
8.7159
Å
Cell c
11.9994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Sm4Er)2
La
6.00 · 23.1%
Sm
16.00 · 61.5%
Er
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
0.1666
eV/atom
Corrected total energy
-119.0606
eV
Raw total energy
-119.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_483_spg14

Decomposition

SmEr2 La3Sm5 Sm

Computed at

2023-06-21 02:05:58.954779

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: agm005648679).

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 agm005648679
data_agm005648679
_cell_length_a     8.71592
_cell_length_b     8.71592
_cell_length_c     11.99938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.66262
_cell_volume       905.40256
_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 0.85978 0.64022 0.25000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.64022 0.85978 0.75000 1.00000
  La4 La 0.35978 0.14022 0.25000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.14022 0.35978 0.75000 1.00000
  Sm1 Sm 0.90098 0.61865 0.91143 1.00000
  Sm2 Sm 0.88135 0.59902 0.58857 1.00000
  Sm3 Sm 0.05722 0.94278 0.72202 1.00000
  Sm4 Sm 0.32552 0.67448 0.93045 1.00000
  Sm5 Sm 0.44278 0.55722 0.22202 1.00000
  Sm6 Sm 0.17448 0.82552 0.43045 1.00000
  Sm7 Sm 0.40098 0.11865 0.58857 1.00000
  Sm8 Sm 0.61865 0.90098 0.08857 1.00000
  Sm9 Sm 0.38135 0.09902 0.91143 1.00000
  Sm10 Sm 0.59902 0.88135 0.41143 1.00000
  Sm11 Sm 0.94278 0.05722 0.27798 1.00000
  Sm12 Sm 0.55722 0.44278 0.77798 1.00000
  Sm13 Sm 0.67448 0.32552 0.06955 1.00000
  Sm14 Sm 0.82552 0.17448 0.56955 1.00000
  Sm15 Sm 0.11865 0.40098 0.41143 1.00000
  Sm16 Sm 0.09902 0.38135 0.08857 1.00000
  Er1 Er 0.19962 0.80038 0.15559 1.00000
  Er2 Er 0.30038 0.69962 0.65559 1.00000
  Er3 Er 0.69962 0.30038 0.34441 1.00000
  Er4 Er 0.80038 0.19962 0.84441 1.00000
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