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Ba2UZnSe5

Alexandria ALEX

Alex-ID: agm005156568 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2UZnSe5
Alex-ID
agm005156568
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
542.89
ų
Cell a
4.2959
Å
Cell b
9.7026
Å
Cell c
13.3562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UZnSe5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Zn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4691
eV/atom
Corrected total energy
-94.1742
eV
Raw total energy
-94.1742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.3959
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba2UZnSe5

Computed at

2023-01-19 23:07:49.237565

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: agm005156568).

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 agm005156568
data_agm005156568
_cell_length_a     4.29588
_cell_length_b     9.70257
_cell_length_c     13.35619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79003
_cell_volume       542.88801
_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
  Ba1 Ba 0.87746 0.75492 0.82184 1.00000
  Ba2 Ba 0.11461 0.22923 0.68974 1.00000
  Ba3 Ba 0.12254 0.24508 0.32184 1.00000
  Ba4 Ba 0.88539 0.77077 0.18974 1.00000
  U1 U 0.79795 0.59590 0.51877 1.00000
  U2 U 0.20205 0.40410 0.01877 1.00000
  Zn1 Zn 0.55992 0.11984 0.93677 1.00000
  Zn2 Zn 0.44008 0.88016 0.43677 1.00000
  Se1 Se 0.34876 0.69752 0.00804 1.00000
  Se2 Se 0.69244 0.38488 0.87367 1.00000
  Se3 Se 0.50078 0.00157 0.77688 1.00000
  Se4 Se 0.29378 0.58756 0.65997 1.00000
  Se5 Se 0.94746 0.89493 0.53829 1.00000
  Se6 Se 0.65124 0.30248 0.50804 1.00000
  Se7 Se 0.30756 0.61512 0.37367 1.00000
  Se8 Se 0.49922 0.99843 0.27688 1.00000
  Se9 Se 0.70622 0.41244 0.15997 1.00000
  Se10 Se 0.05254 0.10507 0.03829 1.00000
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