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UMnPb2Se5

Alexandria ALEX

Alex-ID: agm005157244 · Space group: Cmc2_1 (#36)

Basic Information

Formula
UMnPb2Se5
Alex-ID
agm005157244
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
506.89
ų
Cell a
4.2022
Å
Cell b
9.3776
Å
Cell c
13.1990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnPb2Se5
U
2.00 · 11.1%
Mn
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.6952
eV/atom
Corrected total energy
-103.1691
eV
Raw total energy
-103.1691
eV

Electronic Structure

Indirect band gap
0.0433
eV
Direct band gap
0.1354
eV
DOS at Fermi level
10.0202
Total magnetisation
6.0002
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

UMnSe3 PbSe

Computed at

2023-01-16 17:17:00.862104

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: agm005157244).

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 agm005157244
data_agm005157244
_cell_length_a     4.20224
_cell_length_b     9.37758
_cell_length_c     13.19902
_cell_angle_alpha  89.99929
_cell_angle_beta   90.00003
_cell_angle_gamma  102.95431
_cell_volume       506.89358
_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
  U1 U 0.79002 0.57908 0.52623 1.00000
  U2 U 0.20999 0.42093 0.02624 1.00000
  Mn1 Mn 0.56655 0.13490 0.95181 1.00000
  Mn2 Mn 0.43345 0.86511 0.45179 1.00000
  Pb1 Pb 0.89607 0.79186 0.79389 1.00000
  Pb2 Pb 0.11069 0.22064 0.65440 1.00000
  Pb3 Pb 0.10393 0.20814 0.29390 1.00000
  Pb4 Pb 0.88930 0.77936 0.15439 1.00000
  Se1 Se 0.36332 0.72733 0.00103 1.00000
  Se2 Se 0.69733 0.39564 0.88575 1.00000
  Se3 Se 0.50679 0.01326 0.78304 1.00000
  Se4 Se 0.27891 0.55702 0.67004 1.00000
  Se5 Se 0.94488 0.88818 0.55780 1.00000
  Se6 Se 0.63667 0.27264 0.50106 1.00000
  Se7 Se 0.30267 0.60437 0.38574 1.00000
  Se8 Se 0.49321 0.98673 0.28303 1.00000
  Se9 Se 0.72109 0.44298 0.17003 1.00000
  Se10 Se 0.05512 0.11181 0.05779 1.00000
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