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Na2UBeS5

Alexandria ALEX

Alex-ID: agm005159295 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2UBeS5
Alex-ID
agm005159295
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
429.15
ų
Cell a
3.8878
Å
Cell b
8.5848
Å
Cell c
13.2008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2UBeS5
Na
4.00 · 22.2%
U
2.00 · 11.1%
Be
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-1.4237
eV/atom
Corrected total energy
-102.2067
eV
Raw total energy
-95.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
5.2358
Total magnetisation
0.3681
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

NaS6 US3 Na3US4 BeS

Computed at

2023-01-21 05:50:15.879486

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: agm005159295).

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 agm005159295
data_agm005159295
_cell_length_a     3.88781
_cell_length_b     8.58475
_cell_length_c     13.20084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.08739
_cell_volume       429.14604
_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
  Na1 Na 0.90717 0.81434 0.85595 1.00000
  Na2 Na 0.08066 0.16131 0.66552 1.00000
  Na3 Na 0.09283 0.18566 0.35595 1.00000
  Na4 Na 0.91934 0.83869 0.16552 1.00000
  U1 U 0.78513 0.57026 0.52714 1.00000
  U2 U 0.21487 0.42974 0.02714 1.00000
  Be1 Be 0.58141 0.16282 0.91516 1.00000
  Be2 Be 0.41859 0.83718 0.41516 1.00000
  S1 S 0.36029 0.72058 0.01620 1.00000
  S2 S 0.70860 0.41721 0.89273 1.00000
  S3 S 0.51410 0.02820 0.79063 1.00000
  S4 S 0.28976 0.57952 0.65525 1.00000
  S5 S 0.93572 0.87145 0.50540 1.00000
  S6 S 0.63971 0.27942 0.51620 1.00000
  S7 S 0.29140 0.58279 0.39273 1.00000
  S8 S 0.48590 0.97180 0.29063 1.00000
  S9 S 0.71024 0.42048 0.15525 1.00000
  S10 S 0.06428 0.12855 0.00540 1.00000
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