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La2Pr3SmTm6

Alexandria ALEX

Alex-ID: agm004655652 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr3SmTm6
Alex-ID
agm004655652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.13
ų
Cell a
6.2583
Å
Cell b
6.2583
Å
Cell c
11.7732
Å
α angle
95.08
°
β angle
95.08
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3SmTm6
La
2.00 · 16.7%
Pr
3.00 · 25.0%
Sm
1.00 · 8.3%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-55.5252
eV
Raw total energy
-55.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
12.6107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

La3Pr5 LaTm2 Sm2Tm7 SmTm15

Computed at

2022-06-27 15:21:25.653940

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: agm004655652).

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 agm004655652
data_agm004655652
_cell_length_a     6.25827
_cell_length_b     6.25827
_cell_length_c     11.77317
_cell_angle_alpha  95.08363
_cell_angle_beta   95.08363
_cell_angle_gamma  119.97080
_cell_volume       393.13090
_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 0.33358 0.66642 0.00000 1.00000
  La2 La 0.66642 0.33358 0.00000 1.00000
  Pr1 Pr 0.16659 0.83341 0.50000 1.00000
  Pr2 Pr 0.83341 0.16659 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.91644 0.58390 0.74963 1.00000
  Tm2 Tm 0.75104 0.75104 0.25049 1.00000
  Tm3 Tm 0.08356 0.41610 0.25037 1.00000
  Tm4 Tm 0.58390 0.91644 0.74963 1.00000
  Tm5 Tm 0.24896 0.24896 0.74951 1.00000
  Tm6 Tm 0.41610 0.08356 0.25037 1.00000
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