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Pm2Sm4Mg

Alexandria ALEX

Alex-ID: agm005890594 · Space group: P-42m (#111)

Basic Information

Formula
Pm2Sm4Mg
Alex-ID
agm005890594
Elements
3
Sites
7
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
256.38
ų
Cell a
4.7234
Å
Cell b
4.7234
Å
Cell c
11.4914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm4Mg
Pm
2.00 · 28.6%
Sm
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5637
eV/atom
Formation energy
0.5312
eV/atom
Corrected total energy
-26.2713
eV
Raw total energy
-26.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
10.9516
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C4_2515_spg111

Decomposition

PmSmMg2 PmSm2 Sm

Computed at

2023-10-13 19:29:03

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: agm005890594).

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 agm005890594
data_agm005890594
_cell_length_a     4.72344
_cell_length_b     4.72344
_cell_length_c     11.49141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.38316
_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 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.74300 0.25700 0.76450 1.00000
  Sm2 Sm 0.25700 0.25700 0.23550 1.00000
  Sm3 Sm 0.25700 0.74300 0.76450 1.00000
  Sm4 Sm 0.74300 0.74300 0.23550 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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