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Pm2Mg6Be

Alexandria ALEX

Alex-ID: agm098002245 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm2Mg6Be
Alex-ID
agm098002245
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
216.95
ų
Cell a
4.7745
Å
Cell b
4.7745
Å
Cell c
9.5170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Mg6Be
Pm
2.00 · 22.2%
Mg
6.00 · 66.7%
Be
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-22.4927
eV
Raw total energy
-22.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

PmMg12 PmMg3 PmBe13

Computed at

2025-04-06 18:05:37

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: agm098002245).

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 agm098002245
data_agm098002245
_cell_length_a     4.77447
_cell_length_b     4.77447
_cell_length_c     9.51705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.94652
_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
  Pm1 Pm 0.50000 0.50000 0.76041 1.00000
  Pm2 Pm 0.50000 0.50000 0.23959 1.00000
  Mg1 Mg 0.00000 0.00000 0.72815 1.00000
  Mg2 Mg 0.00000 0.00000 0.27185 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.00000 0.50000 0.00000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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