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Ca4Be3AlSi9H3O28

Alexandria ALEX

Alex-ID: agm005246429 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca4Be3AlSi9H3O28
Alex-ID
agm005246429
Elements
6
Sites
96
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,165.32
ų
Cell a
5.0399
Å
Cell b
12.0259
Å
Cell c
19.6646
Å
α angle
89.86
°
β angle
89.31
°
γ angle
77.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Be3AlSi9H3O28
Ca
8.00 · 8.3%
Be
6.00 · 6.3%
Al
2.00 · 2.1%
Si
18.00 · 18.8%
H
6.00 · 6.3%
O
56.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1688
eV/atom
Corrected total energy
-744.7775
eV
Raw total energy
-705.4493
eV

Electronic Structure

Indirect band gap
4.8780
eV
Direct band gap
4.9425
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D4E9F28_0_spg12

Decomposition

Ca4Be3AlSi9H3O28

Computed at

2024-10-05 02:18:23

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: agm005246429).

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 agm005246429
data_agm005246429
_cell_length_a     5.03993
_cell_length_b     12.02591
_cell_length_c     19.66455
_cell_angle_alpha  89.85590
_cell_angle_beta   89.31230
_cell_angle_gamma  77.90433
_cell_volume       1165.31952
_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 0.67227 0.16547 0.65166 1.00000
  Ca2 Ca 0.16226 0.16547 0.34834 1.00000
  Ca3 Ca 0.65483 0.16077 0.84315 1.00000
  Ca4 Ca 0.18441 0.16077 0.15685 1.00000
  Ca5 Ca 0.32773 0.83453 0.34834 1.00000
  Ca6 Ca 0.83774 0.83453 0.65166 1.00000
  Ca7 Ca 0.34517 0.83923 0.15685 1.00000
  Ca8 Ca 0.81559 0.83923 0.84315 1.00000
  Be1 Be 0.05039 0.24763 0.74978 1.00000
  Be2 Be 0.70198 0.24763 0.25022 1.00000
  Be3 Be 0.94961 0.75237 0.25022 1.00000
  Be4 Be 0.29802 0.75237 0.74978 1.00000
  Be5 Be 0.30130 1.00000 0.89785 1.00000
  Be6 Be 0.69870 0.00000 0.10215 1.00000
  Al1 Al 0.40526 0.18947 0.50000 1.00000
  Al2 Al 0.59474 0.81053 0.50000 1.00000
  Si1 Si 0.92094 0.42715 0.64296 1.00000
  Si2 Si 0.65190 0.42715 0.35704 1.00000
  Si3 Si 0.90676 0.42718 0.85448 1.00000
  Si4 Si 0.66606 0.42718 0.14552 1.00000
  Si5 Si 0.07906 0.57285 0.35704 1.00000
  Si6 Si 0.34810 0.57285 0.64296 1.00000
  Si7 Si 0.09324 0.57282 0.14552 1.00000
  Si8 Si 0.33394 0.57282 0.85448 1.00000
  Si9 Si 0.22591 0.00000 0.75355 1.00000
  Si10 Si 0.77409 1.00000 0.24645 1.00000
  Si11 Si 0.83063 0.33875 0.50000 1.00000
  Si12 Si 0.83096 0.33807 1.00000 1.00000
  Si13 Si 0.16937 0.66125 0.50000 1.00000
  Si14 Si 0.16904 0.66193 0.00000 1.00000
  Si15 Si 0.40925 0.18149 1.00000 1.00000
  Si16 Si 0.59075 0.81851 0.00000 1.00000
  Si17 Si 0.27313 0.00000 0.60584 1.00000
  Si18 Si 0.72687 1.00000 0.39416 1.00000
  H1 H 0.72229 0.67918 0.74804 1.00000
  H2 H 0.59853 0.67918 0.25196 1.00000
  H3 H 0.27771 0.32082 0.25196 1.00000
  H4 H 0.40147 0.32082 0.74804 1.00000
  H5 H 0.89176 1.00000 0.93832 1.00000
  H6 H 0.10824 0.00000 0.06168 1.00000
  O1 O 0.19787 0.46873 0.66494 1.00000
  O2 O 0.33340 0.46873 0.33506 1.00000
  O3 O 0.18740 0.46796 0.83354 1.00000
  O4 O 0.34464 0.46796 0.16646 1.00000
  O5 O 0.80213 0.53127 0.33506 1.00000
  O6 O 0.66660 0.53127 0.66494 1.00000
  O7 O 0.81260 0.53204 0.16646 1.00000
  O8 O 0.65536 0.53204 0.83354 1.00000
  O9 O 0.42149 0.00000 0.68358 1.00000
  O10 O 0.57851 0.00000 0.31642 1.00000
  O11 O 0.42757 1.00000 0.81846 1.00000
  O12 O 0.57243 0.00000 0.18154 1.00000
  O13 O 0.92469 0.41514 0.55999 1.00000
  O14 O 0.66017 0.41514 0.44001 1.00000
  O15 O 0.89966 0.41517 0.93761 1.00000
  O16 O 0.68516 0.41517 0.06239 1.00000
  O17 O 0.07531 0.58486 0.44001 1.00000
  O18 O 0.33983 0.58486 0.55999 1.00000
  O19 O 0.10034 0.58483 0.06239 1.00000
  O20 O 0.31484 0.58483 0.93761 1.00000
  O21 O 0.63730 0.26182 0.53672 1.00000
  O22 O 0.10088 0.26182 0.46328 1.00000
  O23 O 0.62473 0.25967 0.97101 1.00000
  O24 O 0.11560 0.25967 0.02899 1.00000
  O25 O 0.36270 0.73818 0.46328 1.00000
  O26 O 0.89912 0.73818 0.53672 1.00000
  O27 O 0.37527 0.74033 0.02899 1.00000
  O28 O 0.88440 0.74033 0.97101 1.00000
  O29 O 0.98550 0.11603 0.75179 1.00000
  O30 O 0.89848 0.11603 0.24821 1.00000
  O31 O 0.01450 0.88397 0.24821 1.00000
  O32 O 0.10152 0.88397 0.75179 1.00000
  O33 O 0.90769 0.30828 0.68043 1.00000
  O34 O 0.78403 0.30828 0.31957 1.00000
  O35 O 0.89566 0.30783 0.81873 1.00000
  O36 O 0.79651 0.30783 0.18127 1.00000
  O37 O 0.09231 0.69172 0.31957 1.00000
  O38 O 0.21597 0.69172 0.68043 1.00000
  O39 O 0.10434 0.69217 0.18127 1.00000
  O40 O 0.20349 0.69217 0.81873 1.00000
  O41 O 0.34094 0.11488 0.57254 1.00000
  O42 O 0.54418 0.11488 0.42746 1.00000
  O43 O 0.36344 0.11368 0.93228 1.00000
  O44 O 0.52288 0.11368 0.06772 1.00000
  O45 O 0.65906 0.88512 0.42746 1.00000
  O46 O 0.45582 0.88512 0.57254 1.00000
  O47 O 0.63656 0.88632 0.06772 1.00000
  O48 O 0.47712 0.88632 0.93228 1.00000
  O49 O 0.95765 1.00000 0.61448 1.00000
  O50 O 0.04235 0.00000 0.38552 1.00000
  O51 O 0.97366 1.00000 0.89321 1.00000
  O52 O 0.02634 0.00000 0.10679 1.00000
  O53 O 0.37950 0.24188 0.74916 1.00000
  O54 O 0.37861 0.24188 0.25084 1.00000
  O55 O 0.62050 0.75812 0.25084 1.00000
  O56 O 0.62139 0.75812 0.74916 1.00000
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