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La2Pm2Pr2Tm

Alexandria ALEX

Alex-ID: agm024447932 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pm2Pr2Tm
Alex-ID
agm024447932
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.43
ų
Cell a
6.3519
Å
Cell b
6.3519
Å
Cell c
8.2151
Å
α angle
82.51
°
β angle
97.49
°
γ angle
131.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm2Pr2Tm
La
2.00 · 28.6%
Pm
2.00 · 28.6%
Pr
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-33.2535
eV
Raw total energy
-33.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_70_spg2

Decomposition

La3Pr5 Pm2Pr PmTm2 LaPm

Computed at

2025-05-02 21:35:10

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: agm024447932).

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 agm024447932
data_agm024447932
_cell_length_a     6.35190
_cell_length_b     6.35190
_cell_length_c     8.21506
_cell_angle_alpha  82.50797
_cell_angle_beta   97.49203
_cell_angle_gamma  131.57006
_cell_volume       245.42555
_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 0.85784 0.14217 0.07561 1.00000
  La2 La 0.14217 0.85784 0.92439 1.00000
  Pm1 Pm 0.43016 0.56984 0.78388 1.00000
  Pm2 Pm 0.56984 0.43016 0.21612 1.00000
  Pr1 Pr 0.28499 0.71501 0.36023 1.00000
  Pr2 Pr 0.71501 0.28499 0.63977 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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