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Na2UGaS5

Alexandria ALEX

Alex-ID: agm005158726 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2UGaS5
Alex-ID
agm005158726
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
448.51
ų
Cell a
3.9373
Å
Cell b
8.7962
Å
Cell c
13.2872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2UGaS5
Na
4.00 · 22.2%
U
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-1.4477
eV/atom
Corrected total energy
-101.2450
eV
Raw total energy
-94.6104
eV

Electronic Structure

Indirect band gap
0.0351
eV
Direct band gap
0.0351
eV
DOS at Fermi level
9.2043
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_292_spg36

Decomposition

Na3(US3)2 NaGaS2 US3

Computed at

2023-01-16 10:54:39.977490

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: agm005158726).

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 agm005158726
data_agm005158726
_cell_length_a     3.93732
_cell_length_b     8.79625
_cell_length_c     13.28717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.93274
_cell_volume       448.51038
_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 0.89918 0.79837 0.84679 1.00000
  Na2 Na 0.08495 0.16990 0.65956 1.00000
  Na3 Na 0.10082 0.20163 0.34679 1.00000
  Na4 Na 0.91505 0.83010 0.15956 1.00000
  U1 U 0.77560 0.55119 0.53312 1.00000
  U2 U 0.22440 0.44881 0.03312 1.00000
  Ga1 Ga 0.57574 0.15147 0.91751 1.00000
  Ga2 Ga 0.42426 0.84853 0.41751 1.00000
  S1 S 0.36705 0.73410 0.00994 1.00000
  S2 S 0.71258 0.42515 0.89469 1.00000
  S3 S 0.50757 0.01515 0.77914 1.00000
  S4 S 0.27898 0.55797 0.66101 1.00000
  S5 S 0.93526 0.87053 0.52222 1.00000
  S6 S 0.63295 0.26590 0.50994 1.00000
  S7 S 0.28742 0.57485 0.39469 1.00000
  S8 S 0.49243 0.98485 0.27914 1.00000
  S9 S 0.72102 0.44203 0.16101 1.00000
  S10 S 0.06474 0.12947 0.02222 1.00000
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