Ca20Si3Ge9O44

Alexandria ALEX

Alex-ID: agm005252745 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca20Si3Ge9O44

Alex-ID

agm005252745

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,058.60

Å³

Cell a

7.0256

Cell b

13.6214

Cell c

12.5545

α angle

64.78

β angle

92.38

γ angle

79.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca20Si3Ge9O44

20.00 · 26.3%

3.00 · 3.9%

9.00 · 11.8%

44.00 · 57.9%

Energy & Stability

Energy above hull

0.0203

eV/atom

Formation energy

-3.0482

eV/atom

Corrected total energy

-547.6893

Raw total energy

-516.7885

Electronic Structure

Indirect band gap

3.5631

Direct band gap

3.5631

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B9C20D44_0_spg1

Decomposition

Ca3SiGe2O9 Ca2GeO4 CaSiO3

Computed at

2024-10-07 18:13:27

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: agm005252745).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005252745
data_agm005252745
_cell_length_a     7.02559
_cell_length_b     13.62138
_cell_length_c     12.55448
_cell_angle_alpha  64.77744
_cell_angle_beta   92.37632
_cell_angle_gamma  79.39933
_cell_volume       1058.59615
_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 0.01948 0.13159 0.11331 1.00000
  Ca2 Ca 0.01550 0.63220 0.61567 1.00000
  Ca3 Ca 0.98326 0.86804 0.88383 1.00000
  Ca4 Ca 0.98541 0.36930 0.38461 1.00000
  Ca5 Ca 0.29476 0.85214 0.14752 1.00000
  Ca6 Ca 0.29603 0.35275 0.64825 1.00000
  Ca7 Ca 0.70421 0.64816 0.35207 1.00000
  Ca8 Ca 0.70485 0.14748 0.85300 1.00000
  Ca9 Ca 0.68374 0.41272 0.08780 1.00000
  Ca10 Ca 0.68208 0.90632 0.59274 1.00000
  Ca11 Ca 0.31496 0.59201 0.90785 1.00000
  Ca12 Ca 0.32286 0.09035 0.40920 1.00000
  Ca13 Ca 0.91676 0.39221 0.85092 1.00000
  Ca14 Ca 0.91569 0.89193 0.34976 1.00000
  Ca15 Ca 0.54070 0.57978 0.66367 1.00000
  Ca16 Ca 0.54293 0.07900 0.16254 1.00000
  Ca17 Ca 0.08242 0.60717 0.14843 1.00000
  Ca18 Ca 0.08453 0.10861 0.65088 1.00000
  Ca19 Ca 0.45835 0.42205 0.33686 1.00000
  Ca20 Ca 0.45806 0.91903 0.83716 1.00000
  Si1 Si 0.18891 0.32501 0.13712 1.00000
  Si2 Si 0.18739 0.82505 0.63668 1.00000
  Si3 Si 0.81112 0.67498 0.86307 1.00000
  Ge1 Ge 0.81274 0.17381 0.36177 1.00000
  Ge2 Ge 0.43518 0.35317 0.91777 1.00000
  Ge3 Ge 0.43480 0.85235 0.41759 1.00000
  Ge4 Ge 0.56304 0.64765 0.08251 1.00000
  Ge5 Ge 0.56146 0.14605 0.58674 1.00000
  Ge6 Ge 0.21056 0.11260 0.90286 1.00000
  Ge7 Ge 0.20909 0.61323 0.40330 1.00000
  Ge8 Ge 0.79074 0.88660 0.09564 1.00000
  Ge9 Ge 0.79077 0.38763 0.59718 1.00000
  O1 O 0.34345 0.38489 0.04104 1.00000
  O2 O 0.34334 0.88440 0.54126 1.00000
  O3 O 0.65533 0.61609 0.95860 1.00000
  O4 O 0.64806 0.10962 0.46504 1.00000
  O5 O 0.63190 0.33247 0.70130 1.00000
  O6 O 0.63177 0.83241 0.20017 1.00000
  O7 O 0.36878 0.66800 0.29973 1.00000
  O8 O 0.36885 0.16812 0.79871 1.00000
  O9 O 0.27996 0.68920 0.70615 1.00000
  O10 O 0.28305 0.18929 0.20714 1.00000
  O11 O 0.98342 0.33791 0.05775 1.00000
  O12 O 0.98188 0.83938 0.55664 1.00000
  O13 O 0.71565 0.31949 0.28837 1.00000
  O14 O 0.71862 0.81059 0.79358 1.00000
  O15 O 0.01671 0.66084 0.94262 1.00000
  O16 O 0.03125 0.16250 0.44618 1.00000
  O17 O 0.23222 0.40082 0.81036 1.00000
  O18 O 0.23221 0.89875 0.31046 1.00000
  O19 O 0.58876 0.22149 0.98831 1.00000
  O20 O 0.58984 0.72105 0.48960 1.00000
  O21 O 0.76634 0.60034 0.18944 1.00000
  O22 O 0.76813 0.10094 0.69079 1.00000
  O23 O 0.40938 0.77913 0.01136 1.00000
  O24 O 0.41205 0.27887 0.51210 1.00000
  O25 O 0.83726 0.61457 0.77559 1.00000
  O26 O 0.83846 0.10698 0.27012 1.00000
  O27 O 0.16105 0.38640 0.22368 1.00000
  O28 O 0.16123 0.88457 0.72495 1.00000
  O29 O 0.14671 0.51053 0.36218 1.00000
  O30 O 0.14741 0.00919 0.86344 1.00000
  O31 O 0.85258 0.49057 0.63815 1.00000
  O32 O 0.85477 0.98990 0.13477 1.00000
  O33 O 0.57776 0.45648 0.87858 1.00000
  O34 O 0.57731 0.95543 0.37802 1.00000
  O35 O 0.41992 0.54502 0.12041 1.00000
  O36 O 0.42011 0.04253 0.62665 1.00000
  O37 O 0.29998 0.54755 0.55803 1.00000
  O38 O 0.30193 0.04707 0.05749 1.00000
  O39 O 0.99052 0.20313 0.90164 1.00000
  O40 O 0.98856 0.70281 0.40258 1.00000
  O41 O 0.69990 0.45344 0.44249 1.00000
  O42 O 0.69908 0.95214 0.94110 1.00000
  O43 O 0.01070 0.79605 0.09704 1.00000
  O44 O 0.01141 0.29807 0.59805 1.00000

Get direct link