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La2Sm7Tm2

Alexandria ALEX

Alex-ID: agm003319476 · Space group: Cmmm (#65)

Basic Information

Formula
La2Sm7Tm2
Alex-ID
agm003319476
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
389.02
ų
Cell a
6.9930
Å
Cell b
9.4832
Å
Cell c
6.9930
Å
α angle
90.01
°
β angle
122.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm7Tm2
La
2.00 · 18.2%
Sm
7.00 · 63.6%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3344
eV/atom
Formation energy
0.3305
eV/atom
Corrected total energy
-48.2270
eV
Raw total energy
-48.2270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.5197
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

A2B2C7_245_spg65

Decomposition

SmTm2 La3Sm5 Sm

Computed at

2022-01-29 10:45:54.101124

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: agm003319476).

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 agm003319476
data_agm003319476
_cell_length_a     6.99297
_cell_length_b     9.48317
_cell_length_c     6.99297
_cell_angle_alpha  90.00710
_cell_angle_beta   122.97810
_cell_angle_gamma  89.99290
_cell_volume       389.02319
_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 0.74992 0.50000 0.74992 1.00000
  La2 La 0.25008 0.50000 0.25008 1.00000
  Sm1 Sm 0.00001 0.31404 0.49996 1.00000
  Sm2 Sm 0.49996 0.68596 0.00001 1.00000
  Sm3 Sm 0.99999 0.68596 0.50004 1.00000
  Sm4 Sm 0.50004 0.31404 0.99999 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.50001 0.82104 0.49999 1.00000
  Sm7 Sm 0.49999 0.17896 0.50001 1.00000
  Tm1 Tm 0.72975 0.99999 0.27025 1.00000
  Tm2 Tm 0.27025 0.00001 0.72975 1.00000
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