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La11Tb4Sm9

Alexandria ALEX

Alex-ID: agm005747784 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La11Tb4Sm9
Alex-ID
agm005747784
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
850.90
ų
Cell a
3.7263
Å
Cell b
15.7539
Å
Cell c
15.7539
Å
α angle
113.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Tb4Sm9
La
11.00 · 45.8%
Tb
4.00 · 16.7%
Sm
9.00 · 37.5%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-113.6674
eV
Raw total energy
-113.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
37.4243
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

La3Tb4Sm LaSm

Computed at

2023-07-11 00:36:10.206123

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: agm005747784).

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 agm005747784
data_agm005747784
_cell_length_a     3.72627
_cell_length_b     15.75388
_cell_length_c     15.75388
_cell_angle_alpha  113.06096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       850.90123
_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 0.59613 0.95738 1.00000
  La2 La 0.00000 0.40387 0.04262 1.00000
  La3 La 0.00000 0.95738 0.59613 1.00000
  La4 La 0.00000 0.04262 0.40387 1.00000
  La5 La 0.00000 0.63099 0.36901 1.00000
  La6 La 0.00000 0.36901 0.63099 1.00000
  La7 La 0.00000 0.83951 0.16049 1.00000
  La8 La 0.00000 0.16049 0.83951 1.00000
  La9 La 0.00000 0.00000 0.00000 1.00000
  La10 La 0.00000 0.70783 0.70783 1.00000
  La11 La 0.00000 0.29217 0.29217 1.00000
  Tb1 Tb 0.50000 0.55587 0.75951 1.00000
  Tb2 Tb 0.50000 0.44413 0.24049 1.00000
  Tb3 Tb 0.50000 0.75951 0.55587 1.00000
  Tb4 Tb 0.50000 0.24049 0.44413 1.00000
  Sm1 Sm 0.50000 0.63070 0.16562 1.00000
  Sm2 Sm 0.50000 0.36930 0.83438 1.00000
  Sm3 Sm 0.50000 0.16562 0.63070 1.00000
  Sm4 Sm 0.50000 0.83438 0.36930 1.00000
  Sm5 Sm 0.50000 0.78679 0.93294 1.00000
  Sm6 Sm 0.50000 0.21321 0.06706 1.00000
  Sm7 Sm 0.50000 0.93294 0.78679 1.00000
  Sm8 Sm 0.50000 0.06706 0.21321 1.00000
  Sm9 Sm 0.50000 0.50000 0.50000 1.00000
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