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La6Pm5Tm

Alexandria ALEX

Alex-ID: agm006117957 · Space group: C2/m (#12)

Basic Information

Formula
La6Pm5Tm
Alex-ID
agm006117957
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.99
ų
Cell a
6.3402
Å
Cell b
7.4134
Å
Cell c
9.7535
Å
α angle
67.67
°
β angle
89.05
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm5Tm
Pm
5.00 · 41.7%
Tm
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-57.5751
eV
Raw total energy
-57.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
20.4306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La7Tm LaPm LaTm2

Computed at

2023-08-29 23:13:23.306349

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: agm006117957).

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 agm006117957
data_agm006117957
_cell_length_a     6.34019
_cell_length_b     7.41343
_cell_length_c     9.75351
_cell_angle_alpha  67.66630
_cell_angle_beta   89.04774
_cell_angle_gamma  89.92877
_cell_volume       423.98535
_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
  Pm1 Pm 0.66740 0.16611 0.66779 1.00000
  Pm2 Pm 0.33512 0.33325 0.33342 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66488 0.66675 0.66658 1.00000
  Pm5 Pm 0.33260 0.83389 0.33221 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.83476 0.58519 0.33154 1.00000
  La2 La 0.83463 0.08347 0.33153 1.00000
  La3 La 0.50017 0.75223 0.99993 1.00000
  La4 La 0.49983 0.24777 0.00007 1.00000
  La5 La 0.16537 0.91653 0.66847 1.00000
  La6 La 0.16524 0.41481 0.66846 1.00000
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