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La9Pm2Mg

Alexandria ALEX

Alex-ID: agm101856479 · Space group: P6/mmm (#191)

Basic Information

Formula
La9Pm2Mg
Alex-ID
agm101856479
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
423.59
ų
Cell a
11.6690
Å
Cell b
11.6690
Å
Cell c
3.5908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La9Pm2Mg
La
9.00 · 75.0%
Pm
2.00 · 16.7%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-55.1247
eV
Raw total energy
-55.1247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0939
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

La5PmMg6 La7Pm LaPm

Computed at

2025-05-20 06:19:50

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: agm101856479).

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 agm101856479
data_agm101856479
_cell_length_a     11.66905
_cell_length_b     11.66905
_cell_length_c     3.59082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96520
_cell_volume       423.59175
_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 0.16982 0.83018 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.16985 0.33973 0.50000 1.00000
  La5 La 0.83018 0.16982 0.50000 1.00000
  La6 La 0.33973 0.16985 0.50000 1.00000
  La7 La 0.83015 0.66027 0.50000 1.00000
  La8 La 0.50000 0.00000 0.00000 1.00000
  La9 La 0.66027 0.83015 0.50000 1.00000
  Pm1 Pm 0.33327 0.66673 0.00000 1.00000
  Pm2 Pm 0.66673 0.33327 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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