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La2Pm4Mg

Alexandria ALEX

Alex-ID: agm005890531 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm4Mg
Alex-ID
agm005890531
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.77
ų
Cell a
11.7382
Å
Cell b
6.7989
Å
Cell c
7.5047
Å
α angle
126.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm4Mg
La
4.00 · 28.6%
Pm
8.00 · 57.1%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-59.6501
eV
Raw total energy
-59.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
18.5083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2466_spg69

Decomposition

LaPmMg2 LaPm Pm

Computed at

2023-10-14 08:11:40

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: agm005890531).

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 agm005890531
data_agm005890531
_cell_length_a     11.73815
_cell_length_b     6.79893
_cell_length_c     7.50472
_cell_angle_alpha  126.60900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.77414
_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 0.99999 0.61773 0.32482 1.00000
  La2 La 0.00001 0.38227 0.67518 1.00000
  La3 La 0.49999 0.88227 0.67518 1.00000
  La4 La 0.50001 0.11773 0.32482 1.00000
  Pm1 Pm 0.70849 0.53774 0.74256 1.00000
  Pm2 Pm 0.70847 0.46216 0.25729 1.00000
  Pm3 Pm 0.79153 0.96216 0.25729 1.00000
  Pm4 Pm 0.79151 0.03774 0.74256 1.00000
  Pm5 Pm 0.20849 0.96226 0.25744 1.00000
  Pm6 Pm 0.20847 0.03784 0.74271 1.00000
  Pm7 Pm 0.29153 0.53784 0.74271 1.00000
  Pm8 Pm 0.29151 0.46226 0.25744 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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