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La6Pm5Th2

Alexandria ALEX

Alex-ID: agm005662164 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La6Pm5Th2
Alex-ID
agm005662164
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
927.11
ų
Cell a
3.6651
Å
Cell b
11.7894
Å
Cell c
21.4559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm5Th2
La
12.00 · 46.2%
Pm
10.00 · 38.5%
Th
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-133.3321
eV
Raw total energy
-133.3321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.7623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

La7Pm LaPm LaTh4

Computed at

2023-06-20 08:47:46.083563

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: agm005662164).

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 agm005662164
data_agm005662164
_cell_length_a     3.66513
_cell_length_b     11.78944
_cell_length_c     21.45593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       927.10853
_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 0.00000 0.06835 0.35445 1.00000
  La2 La 0.00000 0.93165 0.64555 1.00000
  La3 La 0.00000 0.56835 0.14555 1.00000
  La4 La 0.00000 0.43165 0.85445 1.00000
  La5 La 0.50000 0.31710 0.12548 1.00000
  La6 La 0.50000 0.68290 0.87452 1.00000
  La7 La 0.50000 0.81710 0.37452 1.00000
  La8 La 0.50000 0.18290 0.62548 1.00000
  La9 La 0.00000 0.58664 0.44031 1.00000
  La10 La 0.00000 0.41336 0.55969 1.00000
  La11 La 0.00000 0.08664 0.05969 1.00000
  La12 La 0.00000 0.91336 0.94031 1.00000
  Pm1 Pm 0.50000 0.31591 0.41285 1.00000
  Pm2 Pm 0.50000 0.68409 0.58715 1.00000
  Pm3 Pm 0.50000 0.81591 0.08715 1.00000
  Pm4 Pm 0.50000 0.18409 0.91285 1.00000
  Pm5 Pm 0.50000 0.55930 0.29321 1.00000
  Pm6 Pm 0.50000 0.44070 0.70679 1.00000
  Pm7 Pm 0.50000 0.05930 0.20679 1.00000
  Pm8 Pm 0.50000 0.94070 0.79321 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.30732 0.26428 1.00000
  Th2 Th 0.00000 0.69268 0.73572 1.00000
  Th3 Th 0.00000 0.80732 0.23572 1.00000
  Th4 Th 0.00000 0.19268 0.76428 1.00000
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