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La5PmSmTm2

Alexandria ALEX

Alex-ID: agm005147477 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La5PmSmTm2
Alex-ID
agm005147477
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
641.94
ų
Cell a
5.7349
Å
Cell b
10.7729
Å
Cell c
10.7795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmSmTm2
La
10.00 · 55.6%
Pm
2.00 · 11.1%
Sm
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
0.1404
eV/atom
Corrected total energy
-83.5809
eV
Raw total energy
-83.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
29.0769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

La7Tm LaTm2 LaPm Pm2Sm3Tm

Computed at

2023-01-08 03:10:54.762004

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: agm005147477).

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 agm005147477
data_agm005147477
_cell_length_a     5.73485
_cell_length_b     10.77287
_cell_length_c     10.77952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.43655
_cell_volume       641.94326
_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 0.38522 0.77045 0.02224 1.00000
  La2 La 0.72088 0.44176 0.81668 1.00000
  La3 La 0.48369 0.96738 0.74455 1.00000
  La4 La 0.29447 0.58893 0.70435 1.00000
  La5 La 0.98487 0.96974 0.51557 1.00000
  La6 La 0.61478 0.22955 0.52224 1.00000
  La7 La 0.27912 0.55824 0.31668 1.00000
  La8 La 0.51631 0.03262 0.24455 1.00000
  La9 La 0.70553 0.41107 0.20435 1.00000
  La10 La 0.01513 0.03026 0.01557 1.00000
  Pm1 Pm 0.80132 0.60265 0.51275 1.00000
  Pm2 Pm 0.19868 0.39735 0.01275 1.00000
  Sm1 Sm 0.59175 0.18349 0.95955 1.00000
  Sm2 Sm 0.40825 0.81651 0.45955 1.00000
  Tm1 Tm 0.88500 0.76999 0.80826 1.00000
  Tm2 Tm 0.11360 0.22720 0.74003 1.00000
  Tm3 Tm 0.11500 0.23001 0.30826 1.00000
  Tm4 Tm 0.88640 0.77280 0.24003 1.00000
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