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La2Pm5Y12

Alexandria ALEX

Alex-ID: agm005654081 · Space group: P-1 (#2)

Basic Information

Formula
La2Pm5Y12
Alex-ID
agm005654081
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
645.85
ų
Cell a
6.8177
Å
Cell b
14.3207
Å
Cell c
14.2112
Å
α angle
150.90
°
β angle
84.46
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5Y12
La
2.00 · 10.5%
Pm
5.00 · 26.3%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.0954
eV/atom
Corrected total energy
-109.3524
eV
Raw total energy
-109.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.8671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_345_spg2

Decomposition

LaPm PmY2 LaY2

Computed at

2023-06-27 01:39:50.145584

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: agm005654081).

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 agm005654081
data_agm005654081
_cell_length_a     6.81772
_cell_length_b     14.32073
_cell_length_c     14.21116
_cell_angle_alpha  150.90072
_cell_angle_beta   84.45628
_cell_angle_gamma  102.54558
_cell_volume       645.84795
_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 0.73203 0.92159 0.93954 1.00000
  La2 La 0.26797 0.07841 0.06046 1.00000
  Pm1 Pm 0.26662 0.58031 0.56063 1.00000
  Pm2 Pm 0.39165 0.77945 0.37419 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.60835 0.22055 0.62581 1.00000
  Pm5 Pm 0.73338 0.41969 0.43937 1.00000
  Y1 Y 0.96325 0.15072 0.36311 1.00000
  Y2 Y 0.14903 0.55815 0.96214 1.00000
  Y3 Y 0.66575 0.71226 0.10049 1.00000
  Y4 Y 0.03222 0.34857 0.15875 1.00000
  Y5 Y 0.56967 0.49216 0.28312 1.00000
  Y6 Y 0.58631 0.00900 0.78195 1.00000
  Y7 Y 0.41369 0.99100 0.21805 1.00000
  Y8 Y 0.96778 0.65143 0.84125 1.00000
  Y9 Y 0.43033 0.50784 0.71688 1.00000
  Y10 Y 0.85097 0.44185 0.03786 1.00000
  Y11 Y 0.33425 0.28774 0.89951 1.00000
  Y12 Y 0.03675 0.84928 0.63689 1.00000
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