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La8Pm2Mg3

Alexandria ALEX

Alex-ID: agm005643737 · Space group: P2/m (#10)

Basic Information

Formula
La8Pm2Mg3
Alex-ID
agm005643737
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
446.99
ų
Cell a
5.6105
Å
Cell b
14.0599
Å
Cell c
12.0920
Å
α angle
152.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pm2Mg3
La
8.00 · 61.5%
Pm
2.00 · 15.4%
Mg
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-53.0508
eV
Raw total energy
-53.0508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
18.0163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_489_spg10

Decomposition

La5PmMg6 La7Pm LaPm

Computed at

2023-06-16 05:08:49.833352

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: agm005643737).

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 agm005643737
data_agm005643737
_cell_length_a     5.61052
_cell_length_b     14.05986
_cell_length_c     12.09197
_cell_angle_alpha  152.05533
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00005
_cell_volume       446.99317
_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 0.00000 0.66377 0.27925 1.00000
  La2 La 1.00000 0.33623 0.72075 1.00000
  La3 La 1.00000 0.25941 0.32512 1.00000
  La4 La 0.00000 0.74059 0.67488 1.00000
  La5 La 0.50000 0.59051 0.73965 1.00000
  La6 La 0.50000 0.26200 0.83302 1.00000
  La7 La 0.50000 0.73800 0.16698 1.00000
  La8 La 0.50000 0.40949 0.26035 1.00000
  Pm1 Pm 0.50000 0.11536 0.37256 1.00000
  Pm2 Pm 0.50000 0.88464 0.62744 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 1.00000 0.17306 0.92480 1.00000
  Mg3 Mg 0.00000 0.82694 0.07520 1.00000
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