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MgPaSe3

Alexandria ALEX

Alex-ID: agm005755779 · Space group: C2/m (#12)

Basic Information

Formula
MgPaSe3
Alex-ID
agm005755779
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.97
ų
Cell a
4.1774
Å
Cell b
5.4904
Å
Cell c
14.9387
Å
α angle
67.46
°
β angle
65.04
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaSe3
Mg
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4047
eV/atom
Formation energy
-0.9258
eV/atom
Corrected total energy
-52.3878
eV
Raw total energy
-52.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
5.0130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8242_spg12

Decomposition

PaSe2 MgSe

Computed at

2023-07-04 22:36:15.958828

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: agm005755779).

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 agm005755779
data_agm005755779
_cell_length_a     4.17742
_cell_length_b     5.49044
_cell_length_c     14.93868
_cell_angle_alpha  67.46371
_cell_angle_beta   65.03539
_cell_angle_gamma  67.65980
_cell_volume       276.97408
_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 0.92243 0.33670 0.62542 1.00000
  Mg2 Mg 0.17422 0.18951 0.83803 1.00000
  Pa1 Pa 0.88636 0.37786 0.30645 1.00000
  Pa2 Pa 0.22638 0.14787 0.15709 1.00000
  Se1 Se 0.52955 0.57697 0.14551 1.00000
  Se2 Se 0.21221 0.61801 0.67128 1.00000
  Se3 Se 0.63182 0.24694 0.51664 1.00000
  Se4 Se 0.46546 0.27895 0.94693 1.00000
  Se5 Se 0.58340 0.94881 0.31804 1.00000
  Se6 Se 0.88421 0.90816 0.79223 1.00000
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