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La2PmTm8

Alexandria ALEX

Alex-ID: agm005992880 · Space group: Immm (#71)

Basic Information

Formula
La2PmTm8
Alex-ID
agm005992880
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.13
ų
Cell a
5.4923
Å
Cell b
8.0644
Å
Cell c
9.3853
Å
α angle
115.44
°
β angle
107.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmTm8
La
2.00 · 18.2%
Pm
1.00 · 9.1%
Tm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-49.0163
eV
Raw total energy
-49.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

PmTm2 PmTm8 LaTm2

Computed at

2023-10-20 14:00:28

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: agm005992880).

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 agm005992880
data_agm005992880
_cell_length_a     5.49231
_cell_length_b     8.06439
_cell_length_c     9.38530
_cell_angle_alpha  115.44266
_cell_angle_beta   107.01378
_cell_angle_gamma  90.00001
_cell_volume       355.12666
_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 0.20111 0.70107 0.40222 1.00000
  La2 La 0.79889 0.29893 0.59778 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.63632 0.84353 0.27265 1.00000
  Tm2 Tm 0.36370 0.57089 0.72740 1.00000
  Tm3 Tm 0.15965 0.15965 0.31929 1.00000
  Tm4 Tm 0.99999 0.29209 0.99999 1.00000
  Tm5 Tm 0.84035 0.84035 0.68071 1.00000
  Tm6 Tm 0.63630 0.42911 0.27260 1.00000
  Tm7 Tm 0.36368 0.15647 0.72735 1.00000
  Tm8 Tm 0.00001 0.70791 0.00001 1.00000
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