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La2Pr3Tm4

Alexandria ALEX

Alex-ID: agm005628056 · Space group: P-1 (#2)

Basic Information

Formula
La2Pr3Tm4
Alex-ID
agm005628056
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.19
ų
Cell a
6.2980
Å
Cell b
9.6020
Å
Cell c
6.2455
Å
α angle
96.03
°
β angle
99.71
°
γ angle
123.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Tm4
La
2.00 · 22.2%
Pr
3.00 · 33.3%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-41.8372
eV
Raw total energy
-41.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_698_spg2

Decomposition

La3Pr5 PrTm2 LaTm2

Computed at

2023-06-27 07:31:17.273409

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: agm005628056).

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 agm005628056
data_agm005628056
_cell_length_a     6.29796
_cell_length_b     9.60200
_cell_length_c     6.24550
_cell_angle_alpha  96.03004
_cell_angle_beta   99.70607
_cell_angle_gamma  123.26847
_cell_volume       302.19164
_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 0.66485 0.33207 0.33138 1.00000
  La2 La 0.33515 0.66793 0.66862 1.00000
  Pr1 Pr 0.88826 0.77714 0.44098 1.00000
  Pr2 Pr 0.11174 0.22286 0.55902 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.78044 0.55294 0.89161 1.00000
  Tm2 Tm 0.21956 0.44706 0.10839 1.00000
  Tm3 Tm 0.43935 0.88774 0.22230 1.00000
  Tm4 Tm 0.56065 0.11226 0.77770 1.00000
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