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La2Pm12Sm5

Alexandria ALEX

Alex-ID: agm005674414 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm12Sm5
Alex-ID
agm005674414
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
667.46
ų
Cell a
10.1517
Å
Cell b
9.6389
Å
Cell c
8.0238
Å
α angle
89.90
°
β angle
90.00
°
γ angle
121.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm12Sm5
La
2.00 · 10.5%
Pm
12.00 · 63.2%
Sm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
0.1160
eV/atom
Corrected total energy
-88.2765
eV
Raw total energy
-88.2765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

PmSm2 LaPm Pm

Computed at

2023-06-26 00:39:26.925784

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: agm005674414).

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 agm005674414
data_agm005674414
_cell_length_a     10.15173
_cell_length_b     9.63886
_cell_length_c     8.02385
_cell_angle_alpha  89.90307
_cell_angle_beta   90.00000
_cell_angle_gamma  121.77629
_cell_volume       667.45663
_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 0.78733 0.00000 1.00000 1.00000
  La2 La 0.21267 1.00000 0.00000 1.00000
  Pm1 Pm 0.83657 0.67314 0.12329 1.00000
  Pm2 Pm 0.03641 0.61299 0.79328 1.00000
  Pm3 Pm 0.57658 0.61299 0.79328 1.00000
  Pm4 Pm 0.16873 0.78840 0.38996 1.00000
  Pm5 Pm 0.61967 0.78840 0.38996 1.00000
  Pm6 Pm 0.44912 0.89825 0.70935 1.00000
  Pm7 Pm 0.55088 0.10175 0.29065 1.00000
  Pm8 Pm 0.83127 0.21160 0.61004 1.00000
  Pm9 Pm 0.38033 0.21160 0.61004 1.00000
  Pm10 Pm 0.96359 0.38701 0.20672 1.00000
  Pm11 Pm 0.42342 0.38701 0.20672 1.00000
  Pm12 Pm 0.16343 0.32686 0.87671 1.00000
  Sm1 Sm 0.24833 0.49667 0.51166 1.00000
  Sm2 Sm 0.35438 0.70876 0.07791 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.64562 0.29124 0.92209 1.00000
  Sm5 Sm 0.75167 0.50333 0.48834 1.00000
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