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La8PmTl2

Alexandria ALEX

Alex-ID: agm003516612 · Space group: C2/m (#12)

Basic Information

Formula
La8PmTl2
Alex-ID
agm003516612
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.00
ų
Cell a
6.1173
Å
Cell b
9.1015
Å
Cell c
8.9391
Å
α angle
59.40
°
β angle
77.69
°
γ angle
65.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8PmTl2
La
8.00 · 72.7%
Pm
1.00 · 9.1%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-49.6819
eV
Raw total energy
-49.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

La7Pm La3Tl LaPm

Computed at

2022-03-15 16:52:42.435555

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: agm003516612).

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 agm003516612
data_agm003516612
_cell_length_a     6.11734
_cell_length_b     9.10155
_cell_length_c     8.93906
_cell_angle_alpha  59.39685
_cell_angle_beta   77.68898
_cell_angle_gamma  65.23967
_cell_volume       388.99722
_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 0.90355 0.08787 0.21662 1.00000
  La2 La 0.90355 0.30449 0.78338 1.00000
  La3 La 0.30327 0.39793 1.00000 1.00000
  La4 La 0.50000 0.77502 0.44996 1.00000
  La5 La 0.50000 0.22498 0.55004 1.00000
  La6 La 0.69673 0.60207 0.00000 1.00000
  La7 La 0.09645 0.69551 0.21662 1.00000
  La8 La 0.09645 0.91213 0.78338 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 1.00000 0.30506 0.38988 1.00000
  Tl2 Tl 0.00000 0.69494 0.61012 1.00000
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