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LaPr2(Sm2Tm)2

Alexandria ALEX

Alex-ID: agm024233436 · Space group: C2/m (#12)

Basic Information

Formula
LaPr2(Sm2Tm)2
Alex-ID
agm024233436
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.62
ų
Cell a
9.6820
Å
Cell b
9.6820
Å
Cell c
9.7169
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2(Sm2Tm)2
La
1.00 · 11.1%
Pr
2.00 · 22.2%
Sm
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-42.3139
eV
Raw total energy
-42.3139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_502_spg12

Decomposition

La3Pr5 Sm2Tm7 PrSm4 La3PrSm4

Computed at

2025-02-07 08:42:52

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: agm024233436).

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 agm024233436
data_agm024233436
_cell_length_a     9.68198
_cell_length_b     9.68198
_cell_length_c     9.71690
_cell_angle_alpha  64.74029
_cell_angle_beta   115.25971
_cell_angle_gamma  158.20308
_cell_volume       304.61741
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.33263 0.66737 0.00185 1.00000
  Pr2 Pr 0.66737 0.33263 0.99815 1.00000
  Sm1 Sm 0.81385 0.18615 0.66442 1.00000
  Sm2 Sm 0.18615 0.81385 0.33558 1.00000
  Sm3 Sm 0.51845 0.48155 0.33828 1.00000
  Sm4 Sm 0.48155 0.51845 0.66172 1.00000
  Tm1 Tm 0.85219 0.14781 0.33569 1.00000
  Tm2 Tm 0.14781 0.85219 0.66431 1.00000
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