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Pm6Sm2Mg

Alexandria ALEX

Alex-ID: agm005651553 · Space group: Ibam (#72)

Basic Information

Formula
Pm6Sm2Mg
Alex-ID
agm005651553
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
594.23
ų
Cell a
6.1427
Å
Cell b
11.6426
Å
Cell c
11.6425
Å
α angle
48.20
°
β angle
105.30
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sm2Mg
Pm
12.00 · 66.7%
Sm
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-77.9095
eV
Raw total energy
-77.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.8283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

PmSmMg2 PmSm2 Pm

Computed at

2023-07-08 19:16:04.129390

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: agm005651553).

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 agm005651553
data_agm005651553
_cell_length_a     6.14271
_cell_length_b     11.64256
_cell_length_c     11.64255
_cell_angle_alpha  48.20282
_cell_angle_beta   105.30211
_cell_angle_gamma  105.30209
_cell_volume       594.23048
_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 0.42655 0.65235 0.50281 1.00000
  Pm2 Pm 0.07345 0.49718 0.34765 1.00000
  Pm3 Pm 0.57345 0.34765 0.49719 1.00000
  Pm4 Pm 0.92655 0.50282 0.65235 1.00000
  Pm5 Pm 0.91772 0.91811 0.41753 1.00000
  Pm6 Pm 0.58227 0.58247 0.08189 1.00000
  Pm7 Pm 0.08228 0.08189 0.58247 1.00000
  Pm8 Pm 0.41773 0.41753 0.91811 1.00000
  Pm9 Pm 0.27056 0.84705 0.99766 1.00000
  Pm10 Pm 0.22943 0.00234 0.15295 1.00000
  Pm11 Pm 0.72944 0.15295 0.00234 1.00000
  Pm12 Pm 0.77057 0.99766 0.84705 1.00000
  Sm1 Sm 0.45402 0.83024 0.66947 1.00000
  Sm2 Sm 0.04598 0.33053 0.16976 1.00000
  Sm3 Sm 0.54598 0.16976 0.33053 1.00000
  Sm4 Sm 0.95402 0.66947 0.83024 1.00000
  Mg1 Mg 0.25000 0.24989 0.75011 1.00000
  Mg2 Mg 0.75000 0.75011 0.24989 1.00000
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