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Pm6Mg2C

Alexandria ALEX

Alex-ID: agm005779559 · Space group: Fm-3m (#225)

Basic Information

Formula
Pm6Mg2C
Alex-ID
agm005779559
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
532.00
ų
Cell a
7.2240
Å
Cell b
7.2246
Å
Cell c
10.1934
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Mg2C
Pm
12.00 · 66.7%
Mg
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.0570
eV/atom
Corrected total energy
-82.8604
eV
Raw total energy
-82.8604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
25.3433
Total magnetisation
2.9899
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

PmMg Pm Pm2C

Computed at

2023-07-06 14:51:44.244793

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: agm005779559).

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 agm005779559
data_agm005779559
_cell_length_a     7.22400
_cell_length_b     7.22459
_cell_length_c     10.19336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00690
_cell_angle_gamma  90.00000
_cell_volume       531.99618
_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 0.99898 0.00008 0.25712 1.00000
  Pm2 Pm 0.75757 0.75820 0.50045 1.00000
  Pm3 Pm 0.74187 0.74235 0.99954 1.00000
  Pm4 Pm 0.75813 0.24235 0.50046 1.00000
  Pm5 Pm 0.74243 0.25820 0.99955 1.00000
  Pm6 Pm 0.50102 0.50008 0.24288 1.00000
  Pm7 Pm 0.00102 0.99992 0.74288 1.00000
  Pm8 Pm 0.24243 0.24180 0.49955 1.00000
  Pm9 Pm 0.25813 0.25765 0.00046 1.00000
  Pm10 Pm 0.24187 0.75765 0.49954 1.00000
  Pm11 Pm 0.25757 0.74180 0.00045 1.00000
  Pm12 Pm 0.49898 0.49992 0.75712 1.00000
  Mg1 Mg 0.00013 0.49997 0.74995 1.00000
  Mg2 Mg 0.49987 0.99997 0.75005 1.00000
  Mg3 Mg 0.50013 0.00003 0.24995 1.00000
  Mg4 Mg 0.99987 0.50003 0.25005 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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