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LaPrSmTm2

Alexandria ALEX

Alex-ID: agm005000201 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaPrSmTm2
Alex-ID
agm005000201
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.60
ų
Cell a
7.2426
Å
Cell b
8.4873
Å
Cell c
7.2009
Å
α angle
126.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrSmTm2
La
2.00 · 20.0%
Pr
2.00 · 20.0%
Sm
2.00 · 20.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3384
eV/atom
Formation energy
0.3324
eV/atom
Corrected total energy
-43.4314
eV
Raw total energy
-43.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6534
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

La3Pr5 LaTm2 Sm2Tm7 La3PrSm4

Computed at

2022-07-04 10:44:31.500396

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: agm005000201).

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 agm005000201
data_agm005000201
_cell_length_a     7.24260
_cell_length_b     8.48730
_cell_length_c     7.20086
_cell_angle_alpha  126.10916
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.60466
_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 0.25000 0.73219 0.46438 1.00000
  La2 La 0.75000 0.26781 0.53562 1.00000
  Pr1 Pr 0.75000 0.72280 0.44559 1.00000
  Pr2 Pr 0.25000 0.27720 0.55441 1.00000
  Sm1 Sm 0.25000 0.00075 0.00149 1.00000
  Sm2 Sm 0.75000 0.99925 0.99851 1.00000
  Tm1 Tm 0.50000 0.31248 0.00000 1.00000
  Tm2 Tm 0.00000 0.68752 1.00000 1.00000
  Tm3 Tm 0.50000 0.68752 1.00000 1.00000
  Tm4 Tm 0.00000 0.31248 0.00000 1.00000
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