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La12Pm6Zr

Alexandria ALEX

Alex-ID: agm006117217 · Space group: R-3 (#148)

Basic Information

Formula
La12Pm6Zr
Alex-ID
agm006117217
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
666.90
ų
Cell a
9.7119
Å
Cell b
9.7119
Å
Cell c
9.7119
Å
α angle
110.84
°
β angle
110.84
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pm6Zr
La
12.00 · 63.2%
Pm
6.00 · 31.6%
Zr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-95.3568
eV
Raw total energy
-95.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.4430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

La7Pm LaPm Zr

Computed at

2023-08-30 05:50:37.328242

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: agm006117217).

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 agm006117217
data_agm006117217
_cell_length_a     9.71186
_cell_length_b     9.71186
_cell_length_c     9.71186
_cell_angle_alpha  110.84461
_cell_angle_beta   110.84460
_cell_angle_gamma  110.84460
_cell_volume       666.89718
_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 0.37452 0.05867 0.58467 1.00000
  La2 La 0.05867 0.58467 0.37452 1.00000
  La3 La 0.58467 0.37452 0.05867 1.00000
  La4 La 0.62548 0.94133 0.41533 1.00000
  La5 La 0.94133 0.41533 0.62548 1.00000
  La6 La 0.41533 0.62548 0.94133 1.00000
  La7 La 0.10106 0.15125 0.74322 1.00000
  La8 La 0.25678 0.89894 0.84875 1.00000
  La9 La 0.84875 0.25678 0.89894 1.00000
  La10 La 0.89894 0.84875 0.25678 1.00000
  La11 La 0.74322 0.10106 0.15125 1.00000
  La12 La 0.15125 0.74322 0.10106 1.00000
  Pm1 Pm 0.20671 0.30843 0.46140 1.00000
  Pm2 Pm 0.69157 0.53860 0.79329 1.00000
  Pm3 Pm 0.53860 0.79329 0.69157 1.00000
  Pm4 Pm 0.79329 0.69157 0.53860 1.00000
  Pm5 Pm 0.30843 0.46140 0.20671 1.00000
  Pm6 Pm 0.46140 0.20671 0.30843 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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