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BaU11(GeO19)2

Alexandria ALEX

Alex-ID: agm005288489 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
BaU11(GeO19)2
Alex-ID
agm005288489
Elements
4
Sites
104
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,599.51
ų
Cell a
10.2895
Å
Cell b
10.2895
Å
Cell c
17.4448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU11(GeO19)2
Ba
2.00 · 1.9%
U
22.00 · 21.2%
Ge
4.00 · 3.8%
O
76.00 · 73.1%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-3.4056
eV/atom
Corrected total energy
-1,001.6560
eV
Raw total energy
-948.2820
eV

Electronic Structure

Indirect band gap
1.5080
eV
Direct band gap
1.5080
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.2366
μB

Additional Information

Prototype ID

AB2C11D38_0_spg163

Decomposition

BaUO4 BaGe4O9 UO3

Computed at

2024-10-12 18:15:04

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: agm005288489).

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 agm005288489
data_agm005288489
_cell_length_a     10.28954
_cell_length_b     10.28954
_cell_length_c     17.44477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1599.51413
_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 0.33333 0.66667 0.25000 1.00000
  Ba2 Ba 0.66667 0.33333 0.75000 1.00000
  U1 U 0.66667 0.33333 0.10110 1.00000
  U2 U 0.33333 0.66667 0.60110 1.00000
  U3 U 0.33333 0.66667 0.89890 1.00000
  U4 U 0.66667 0.33333 0.39890 1.00000
  U5 U 0.33856 0.35813 0.05943 1.00000
  U6 U 0.01956 0.66144 0.05943 1.00000
  U7 U 0.64187 0.98044 0.05943 1.00000
  U8 U 0.66144 0.01956 0.55943 1.00000
  U9 U 0.35813 0.33856 0.55943 1.00000
  U10 U 0.98044 0.64187 0.55943 1.00000
  U11 U 0.66144 0.64187 0.94057 1.00000
  U12 U 0.98044 0.33856 0.94057 1.00000
  U13 U 0.35813 0.01956 0.94057 1.00000
  U14 U 0.33856 0.98044 0.44057 1.00000
  U15 U 0.64187 0.66144 0.44057 1.00000
  U16 U 0.01956 0.35813 0.44057 1.00000
  U17 U 0.27427 0.13714 0.25000 1.00000
  U18 U 0.86286 0.72573 0.25000 1.00000
  U19 U 0.86286 0.13714 0.25000 1.00000
  U20 U 0.72573 0.86286 0.75000 1.00000
  U21 U 0.13714 0.27427 0.75000 1.00000
  U22 U 0.13714 0.86286 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.09978 1.00000
  Ge2 Ge 0.00000 0.00000 0.59978 1.00000
  Ge3 Ge 0.00000 0.00000 0.90022 1.00000
  Ge4 Ge 0.00000 0.00000 0.40022 1.00000
  O1 O 0.98245 0.82655 0.12830 1.00000
  O2 O 0.84411 0.01755 0.12830 1.00000
  O3 O 0.17345 0.15589 0.12830 1.00000
  O4 O 0.01755 0.84411 0.62830 1.00000
  O5 O 0.82655 0.98245 0.62830 1.00000
  O6 O 0.15589 0.17345 0.62830 1.00000
  O7 O 0.01755 0.17345 0.87170 1.00000
  O8 O 0.15589 0.98245 0.87170 1.00000
  O9 O 0.82655 0.84411 0.87170 1.00000
  O10 O 0.98245 0.15589 0.37170 1.00000
  O11 O 0.17345 0.01755 0.37170 1.00000
  O12 O 0.84411 0.82655 0.37170 1.00000
  O13 O 0.35445 0.49624 0.13019 1.00000
  O14 O 0.14179 0.64555 0.13019 1.00000
  O15 O 0.50376 0.85821 0.13019 1.00000
  O16 O 0.64555 0.14179 0.63019 1.00000
  O17 O 0.49624 0.35445 0.63019 1.00000
  O18 O 0.85821 0.50376 0.63019 1.00000
  O19 O 0.64555 0.50376 0.86981 1.00000
  O20 O 0.85821 0.35445 0.86981 1.00000
  O21 O 0.49624 0.14179 0.86981 1.00000
  O22 O 0.35445 0.85821 0.36981 1.00000
  O23 O 0.50376 0.64555 0.36981 1.00000
  O24 O 0.14179 0.49624 0.36981 1.00000
  O25 O 0.46948 0.28643 0.15479 1.00000
  O26 O 0.81695 0.53052 0.15479 1.00000
  O27 O 0.71357 0.18305 0.15479 1.00000
  O28 O 0.53052 0.81695 0.65479 1.00000
  O29 O 0.28643 0.46948 0.65479 1.00000
  O30 O 0.18305 0.71357 0.65479 1.00000
  O31 O 0.53052 0.71357 0.84521 1.00000
  O32 O 0.18305 0.46948 0.84521 1.00000
  O33 O 0.28643 0.81695 0.84521 1.00000
  O34 O 0.46948 0.18305 0.34521 1.00000
  O35 O 0.71357 0.53052 0.34521 1.00000
  O36 O 0.81695 0.28643 0.34521 1.00000
  O37 O 0.54185 0.13471 0.03393 1.00000
  O38 O 0.59286 0.45815 0.03393 1.00000
  O39 O 0.86529 0.40714 0.03393 1.00000
  O40 O 0.45815 0.59286 0.53393 1.00000
  O41 O 0.13471 0.54185 0.53393 1.00000
  O42 O 0.40714 0.86529 0.53393 1.00000
  O43 O 0.45815 0.86529 0.96607 1.00000
  O44 O 0.40714 0.54185 0.96607 1.00000
  O45 O 0.13471 0.59286 0.96607 1.00000
  O46 O 0.54185 0.40714 0.46607 1.00000
  O47 O 0.86529 0.45815 0.46607 1.00000
  O48 O 0.59286 0.13471 0.46607 1.00000
  O49 O 0.32302 0.21978 0.98424 1.00000
  O50 O 0.89676 0.67698 0.98424 1.00000
  O51 O 0.78022 0.10324 0.98424 1.00000
  O52 O 0.67698 0.89676 0.48424 1.00000
  O53 O 0.21978 0.32302 0.48424 1.00000
  O54 O 0.10324 0.78022 0.48424 1.00000
  O55 O 0.67698 0.78022 0.01576 1.00000
  O56 O 0.10324 0.32302 0.01576 1.00000
  O57 O 0.21978 0.89676 0.01576 1.00000
  O58 O 0.32302 0.10324 0.51576 1.00000
  O59 O 0.78022 0.67698 0.51576 1.00000
  O60 O 0.89676 0.21978 0.51576 1.00000
  O61 O 0.00000 0.00000 0.00000 1.00000
  O62 O 0.00000 0.00000 0.50000 1.00000
  O63 O 0.28701 0.97654 0.21818 1.00000
  O64 O 0.68953 0.71299 0.21818 1.00000
  O65 O 0.02346 0.31047 0.21818 1.00000
  O66 O 0.71299 0.68953 0.71818 1.00000
  O67 O 0.97654 0.28701 0.71818 1.00000
  O68 O 0.31047 0.02346 0.71818 1.00000
  O69 O 0.71299 0.02346 0.78182 1.00000
  O70 O 0.31047 0.28701 0.78182 1.00000
  O71 O 0.97654 0.68953 0.78182 1.00000
  O72 O 0.28701 0.31047 0.28182 1.00000
  O73 O 0.02346 0.71299 0.28182 1.00000
  O74 O 0.68953 0.97654 0.28182 1.00000
  O75 O 0.00000 0.00000 0.25000 1.00000
  O76 O 0.00000 0.00000 0.75000 1.00000
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