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Pm2Bi2Se7

Alexandria ALEX

Alex-ID: agm003323482 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm2Bi2Se7
Alex-ID
agm003323482
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
342.97
ų
Cell a
7.3816
Å
Cell b
6.3067
Å
Cell c
7.3816
Å
α angle
89.99
°
β angle
93.58
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Bi2Se7
Pm
2.00 · 18.2%
Bi
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3231
eV/atom
Formation energy
-0.7408
eV/atom
Corrected total energy
-49.8466
eV
Raw total energy
-49.8466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
3.8818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

PmSe2 Bi2Se3

Computed at

2022-01-26 13:55:04.316616

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: agm003323482).

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 agm003323482
data_agm003323482
_cell_length_a     7.38158
_cell_length_b     6.30669
_cell_length_c     7.38158
_cell_angle_alpha  89.98836
_cell_angle_beta   93.58340
_cell_angle_gamma  90.01164
_cell_volume       342.96509
_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 0.73644 0.50000 0.73644 1.00000
  Pm2 Pm 0.26356 0.50000 0.26356 1.00000
  Bi1 Bi 0.73840 0.99998 0.26160 1.00000
  Bi2 Bi 0.26160 0.00002 0.73840 1.00000
  Se1 Se 0.99978 0.26712 0.50034 1.00000
  Se2 Se 0.50034 0.73288 0.99978 1.00000
  Se3 Se 0.00022 0.73288 0.49966 1.00000
  Se4 Se 0.49966 0.26712 0.00022 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.50023 0.75078 0.49977 1.00000
  Se7 Se 0.49977 0.24922 0.50023 1.00000
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