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Pm3MgSe4

Alexandria ALEX

Alex-ID: agm006038205 · Space group: R-3m (#166)

Basic Information

Formula
Pm3MgSe4
Alex-ID
agm006038205
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.96
ų
Cell a
4.0768
Å
Cell b
4.0768
Å
Cell c
14.0901
Å
α angle
81.68
°
β angle
81.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3MgSe4
Mg
1.00 · 12.5%
Se
4.00 · 50.0%
Pm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.6451
eV/atom
Corrected total energy
-42.9699
eV
Raw total energy
-42.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Pm7Se8 MgSe Mg

Computed at

2023-09-30 02:11:23.717385

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: agm006038205).

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 agm006038205
data_agm006038205
_cell_length_a     4.07682
_cell_length_b     4.07682
_cell_length_c     14.09015
_cell_angle_alpha  81.68189
_cell_angle_beta   81.68187
_cell_angle_gamma  59.99999
_cell_volume       199.96004
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.63028 0.63028 0.10917 1.00000
  Se2 Se 0.87593 0.87593 0.37220 1.00000
  Se3 Se 0.36972 0.36972 0.89083 1.00000
  Se4 Se 0.12407 0.12407 0.62780 1.00000
  Pm1 Pm 0.74937 0.74937 0.75189 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.25063 0.25063 0.24811 1.00000
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