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La4Pm8Mg

Alexandria ALEX

Alex-ID: agm006089324 · Space group: Fmmm (#69)

Basic Information

Formula
La4Pm8Mg
Alex-ID
agm006089324
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
461.92
ų
Cell a
14.6576
Å
Cell b
10.8106
Å
Cell c
11.9769
Å
α angle
90.00
°
β angle
153.78
°
γ angle
111.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm8Mg
La
4.00 · 30.8%
Pm
8.00 · 61.5%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
0.1171
eV/atom
Corrected total energy
-57.7874
eV
Raw total energy
-57.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
17.2357
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB4C8_231_spg69

Decomposition

LaPmMg2 LaPm Pm

Computed at

2023-09-03 10:33:45.174445

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: agm006089324).

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 agm006089324
data_agm006089324
_cell_length_a     14.65760
_cell_length_b     10.81064
_cell_length_c     11.97689
_cell_angle_alpha  90.00196
_cell_angle_beta   153.77746
_cell_angle_gamma  111.63858
_cell_volume       461.91759
_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 1.00000 1.00000 0.99999 1.00000
  La2 La 1.00000 0.50000 1.00000 1.00000
  La3 La 0.50000 0.50000 0.00001 1.00000
  La4 La 0.50000 0.00000 0.00001 1.00000
  Pm1 Pm 0.74229 0.87276 0.44554 1.00000
  Pm2 Pm 0.25771 0.12724 0.55447 1.00000
  Pm3 Pm 0.66329 0.33016 0.36669 1.00000
  Pm4 Pm 0.32526 0.42272 0.14793 1.00000
  Pm5 Pm 0.33672 0.66985 0.63333 1.00000
  Pm6 Pm 0.31858 0.89931 0.14128 1.00000
  Pm7 Pm 0.68141 0.10070 0.85871 1.00000
  Pm8 Pm 0.67474 0.57727 0.85207 1.00000
  Mg1 Mg 0.99999 0.50000 0.49999 1.00000
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