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Cs4Sm2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010897455 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs4Sm2U(GeO4)4
Alex-ID
agm010897455
Elements
5
Sites
27
Space group
P-1 (#2)
Crystal system
triclinic
Volume
507.90
ų
Cell a
7.3245
Å
Cell b
7.2958
Å
Cell c
10.4925
Å
α angle
102.02
°
β angle
88.32
°
γ angle
111.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Sm2U(GeO4)4
Cs
4.00 · 14.8%
Sm
2.00 · 7.4%
U
1.00 · 3.7%
Ge
4.00 · 14.8%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7429
eV/atom
Corrected total energy
-196.0113
eV
Raw total energy
-184.7746
eV

Electronic Structure

Indirect band gap
2.0193
eV
Direct band gap
2.0193
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

Cs4Sm2U(GeO4)4

Computed at

2025-03-12 05:36:45

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: agm010897455).

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 agm010897455
data_agm010897455
_cell_length_a     7.32446
_cell_length_b     7.29577
_cell_length_c     10.49246
_cell_angle_alpha  102.02290
_cell_angle_beta   88.31584
_cell_angle_gamma  111.95355
_cell_volume       507.90015
_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
  Cs1 Cs 0.76431 0.05605 0.59915 1.00000
  Cs2 Cs 0.23569 0.94395 0.40085 1.00000
  Cs3 Cs 0.84859 0.18527 0.96029 1.00000
  Cs4 Cs 0.15141 0.81473 0.03971 1.00000
  Sm1 Sm 0.68371 0.47722 0.36191 1.00000
  Sm2 Sm 0.31629 0.52278 0.63809 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.24833 0.03011 0.74830 1.00000
  Ge2 Ge 0.75167 0.96989 0.25170 1.00000
  Ge3 Ge 0.84838 0.61231 0.72071 1.00000
  Ge4 Ge 0.15162 0.38769 0.27929 1.00000
  O1 O 0.35808 0.17449 0.90630 1.00000
  O2 O 0.64192 0.82551 0.09370 1.00000
  O3 O 0.23365 0.19297 0.65158 1.00000
  O4 O 0.76635 0.80703 0.34842 1.00000
  O5 O 0.36356 0.86473 0.67835 1.00000
  O6 O 0.63644 0.13527 0.32165 1.00000
  O7 O 0.99110 0.88148 0.77878 1.00000
  O8 O 0.00890 0.11852 0.22122 1.00000
  O9 O 0.66566 0.57868 0.60010 1.00000
  O10 O 0.33434 0.42132 0.39990 1.00000
  O11 O 0.99870 0.48086 0.66268 1.00000
  O12 O 0.00130 0.51914 0.33732 1.00000
  O13 O 0.74327 0.53287 0.86629 1.00000
  O14 O 0.25673 0.46713 0.13371 1.00000
  O15 O 0.63401 0.43177 0.12658 1.00000
  O16 O 0.36599 0.56823 0.87342 1.00000
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