Ca4UV3(SiO5)4

Alexandria ALEX

Alex-ID: agm011004095 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca4UV3(SiO5)4

Alex-ID

agm011004095

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

399.17

Å³

Cell a

6.7230

Cell b

8.0123

Cell c

8.0353

α angle

67.60

β angle

87.27

γ angle

86.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4UV3(SiO5)4

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

4.00 · 12.5%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0103

eV/atom

Formation energy

-3.2349

eV/atom

Corrected total energy

-271.0247

Raw total energy

-251.9329

Electronic Structure

Indirect band gap

0.3413

Direct band gap

0.3425

DOS at Fermi level

2.0899

Total magnetisation

5.0709

μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

CaSiO3 UV2O6 CaVSiO5

Computed at

2025-03-06 04:15:44

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: agm011004095).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011004095
data_agm011004095
_cell_length_a     6.72295
_cell_length_b     8.01229
_cell_length_c     8.03535
_cell_angle_alpha  67.60009
_cell_angle_beta   87.26997
_cell_angle_gamma  86.17674
_cell_volume       399.16860
_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
  Ca1 Ca 0.34482 0.48928 0.80507 1.00000
  Ca2 Ca 0.88277 0.95644 0.31221 1.00000
  Ca3 Ca 0.11723 0.04356 0.68779 1.00000
  Ca4 Ca 0.65518 0.51072 0.19493 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.24679 0.25836 0.25627 1.00000
  V3 V 0.75321 0.74164 0.74373 1.00000
  Si1 Si 0.11816 0.68858 0.05732 1.00000
  Si2 Si 0.63255 0.19191 0.54296 1.00000
  Si3 Si 0.36745 0.80809 0.45704 1.00000
  Si4 Si 0.88184 0.31142 0.94268 1.00000
  O1 O 0.53688 0.85014 0.28802 1.00000
  O2 O 0.04372 0.34838 0.77447 1.00000
  O3 O 0.29818 0.52966 0.09584 1.00000
  O4 O 0.79835 0.01930 0.59077 1.00000
  O5 O 0.95628 0.65162 0.22553 1.00000
  O6 O 0.46312 0.14986 0.71198 1.00000
  O7 O 0.20165 0.98070 0.40923 1.00000
  O8 O 0.70182 0.47034 0.90416 1.00000
  O9 O 0.52623 0.22390 0.35216 1.00000
  O10 O 0.02181 0.72489 0.86054 1.00000
  O11 O 0.78712 0.10942 0.98621 1.00000
  O12 O 0.26420 0.61758 0.49484 1.00000
  O13 O 0.97819 0.27511 0.13946 1.00000
  O14 O 0.47377 0.77610 0.64784 1.00000
  O15 O 0.73580 0.38242 0.50516 1.00000
  O16 O 0.21288 0.89058 0.01379 1.00000
  O17 O 0.13029 0.31638 0.45151 1.00000
  O18 O 0.62629 0.79543 0.95869 1.00000
  O19 O 0.37371 0.20457 0.04131 1.00000
  O20 O 0.86971 0.68362 0.54849 1.00000

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