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La2Pm7Mg2

Alexandria ALEX

Alex-ID: agm005572052 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm7Mg2
Alex-ID
agm005572052
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.96
ų
Cell a
6.3067
Å
Cell b
8.5584
Å
Cell c
8.5584
Å
α angle
85.31
°
β angle
64.18
°
γ angle
64.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm7Mg2
La
2.00 · 18.2%
Pm
7.00 · 63.6%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-45.1143
eV
Raw total energy
-45.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5021
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

LaPmMg2 LaPm Pm

Computed at

2023-06-04 18:07:32.728980

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: agm005572052).

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 agm005572052
data_agm005572052
_cell_length_a     6.30667
_cell_length_b     8.55843
_cell_length_c     8.55836
_cell_angle_alpha  85.30741
_cell_angle_beta   64.17710
_cell_angle_gamma  64.17763
_cell_volume       370.95773
_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 0.50000 0.19315 0.80685 1.00000
  La2 La 0.50000 0.80685 0.19315 1.00000
  Pm1 Pm 0.15493 0.57608 0.08720 1.00000
  Pm2 Pm 0.84507 0.91281 0.42393 1.00000
  Pm3 Pm 0.84507 0.42392 0.91280 1.00000
  Pm4 Pm 0.15493 0.08719 0.57607 1.00000
  Pm5 Pm 0.38480 0.39212 0.39213 1.00000
  Pm6 Pm 0.00000 0.00000 0.00000 1.00000
  Pm7 Pm 0.61520 0.60788 0.60787 1.00000
  Mg1 Mg 0.97134 0.74280 0.74280 1.00000
  Mg2 Mg 0.02866 0.25720 0.25720 1.00000
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