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La12Pr6Tm

Alexandria ALEX

Alex-ID: agm006111970 · Space group: R-3m (#166)

Basic Information

Formula
La12Pr6Tm
Alex-ID
agm006111970
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
708.63
ų
Cell a
9.0266
Å
Cell b
9.0266
Å
Cell c
9.0266
Å
α angle
98.48
°
β angle
98.48
°
γ angle
98.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr6Tm
La
12.00 · 63.2%
Pr
6.00 · 31.6%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-90.3020
eV
Raw total energy
-90.3020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

LaPr La2Pr LaTm2

Computed at

2023-08-25 21:55:31.316938

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: agm006111970).

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 agm006111970
data_agm006111970
_cell_length_a     9.02661
_cell_length_b     9.02661
_cell_length_c     9.02661
_cell_angle_alpha  98.48176
_cell_angle_beta   98.48175
_cell_angle_gamma  98.48174
_cell_volume       708.63463
_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 0.58359 0.16716 0.58313 1.00000
  La2 La 0.16716 0.58313 0.58359 1.00000
  La3 La 0.58313 0.58359 0.16716 1.00000
  La4 La 0.41641 0.83284 0.41687 1.00000
  La5 La 0.83284 0.41687 0.41641 1.00000
  La6 La 0.41687 0.41641 0.83284 1.00000
  La7 La 0.26123 0.00078 0.73872 1.00000
  La8 La 0.26128 0.73877 0.99922 1.00000
  La9 La 0.99922 0.26128 0.73877 1.00000
  La10 La 0.73877 0.99922 0.26128 1.00000
  La11 La 0.73872 0.26123 0.00078 1.00000
  La12 La 0.00078 0.73872 0.26123 1.00000
  Pr1 Pr 0.14015 0.14106 0.40720 1.00000
  Pr2 Pr 0.85894 0.59280 0.85985 1.00000
  Pr3 Pr 0.59280 0.85985 0.85894 1.00000
  Pr4 Pr 0.85985 0.85894 0.59280 1.00000
  Pr5 Pr 0.14106 0.40720 0.14015 1.00000
  Pr6 Pr 0.40720 0.14015 0.14106 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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