Be3Cu2(SiO4)3

Alexandria ALEX

Alex-ID: agm006236152 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Be3Cu2(SiO4)3

Alex-ID

agm006236152

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

832.19

Å³

Cell a

7.5586

Cell b

8.0082

Cell c

15.8961

α angle

59.87

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Be3Cu2(SiO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2021

eV/atom

Formation energy

-2.4152

eV/atom

Corrected total energy

-574.2804

Raw total energy

-540.5705

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0157

DOS at Fermi level

24.3404

Total magnetisation

16.2697

μB

Additional Information

Prototype ID

A2B3C3D12_56_spg14

Decomposition

Be2SiO4 Cu5O6 CuO5 SiO2

Computed at

2024-03-20 09:36:26

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: agm006236152).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006236152
data_agm006236152
_cell_length_a     7.55856
_cell_length_b     8.00818
_cell_length_c     15.89608
_cell_angle_alpha  59.87006
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.19147
_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
  Be1 Be 0.65090 0.65553 0.76716 1.00000
  Be2 Be 0.84900 0.02762 0.40272 1.00000
  Be3 Be 0.34900 0.97238 0.09728 1.00000
  Be4 Be 0.15100 0.97238 0.59728 1.00000
  Be5 Be 0.65100 0.02762 0.90272 1.00000
  Be6 Be 0.35386 0.69841 0.41628 1.00000
  Be7 Be 0.85386 0.30159 0.08372 1.00000
  Be8 Be 0.64614 0.30159 0.58372 1.00000
  Be9 Be 0.14614 0.69841 0.91628 1.00000
  Be10 Be 0.84910 0.65553 0.26716 1.00000
  Be11 Be 0.34910 0.34447 0.23284 1.00000
  Be12 Be 0.15090 0.34447 0.73284 1.00000
  Cu1 Cu 0.04239 0.64991 0.09182 1.00000
  Cu2 Cu 0.45761 0.64991 0.59182 1.00000
  Cu3 Cu 0.95761 0.35009 0.90818 1.00000
  Cu4 Cu 0.54239 0.35009 0.40818 1.00000
  Cu5 Cu 0.93897 0.31867 0.42806 1.00000
  Cu6 Cu 0.43897 0.68133 0.07194 1.00000
  Cu7 Cu 0.06103 0.68133 0.57194 1.00000
  Cu8 Cu 0.56103 0.31867 0.92806 1.00000
  Si1 Si 0.27499 0.65665 0.76833 1.00000
  Si2 Si 0.77499 0.34335 0.73167 1.00000
  Si3 Si 0.72501 0.34335 0.23167 1.00000
  Si4 Si 0.22501 0.65665 0.26833 1.00000
  Si5 Si 0.76328 0.68802 0.92470 1.00000
  Si6 Si 0.26328 0.31198 0.57530 1.00000
  Si7 Si 0.23672 0.31198 0.07530 1.00000
  Si8 Si 0.73672 0.68802 0.42470 1.00000
  Si9 Si 0.26622 0.04566 0.90152 1.00000
  Si10 Si 0.76622 0.95434 0.59848 1.00000
  Si11 Si 0.73378 0.95434 0.09848 1.00000
  Si12 Si 0.23378 0.04566 0.40152 1.00000
  O1 O 0.38208 0.20655 0.04047 1.00000
  O2 O 0.46479 0.57654 0.82494 1.00000
  O3 O 0.96479 0.42346 0.67506 1.00000
  O4 O 0.53521 0.42346 0.17506 1.00000
  O5 O 0.03521 0.57654 0.32494 1.00000
  O6 O 0.95894 0.72111 0.96082 1.00000
  O7 O 0.45894 0.27889 0.53918 1.00000
  O8 O 0.04106 0.27889 0.03918 1.00000
  O9 O 0.54106 0.72111 0.46082 1.00000
  O10 O 0.46539 0.14384 0.88383 1.00000
  O11 O 0.96539 0.85616 0.61617 1.00000
  O12 O 0.53461 0.85616 0.11617 1.00000
  O13 O 0.37598 0.22555 0.35139 1.00000
  O14 O 0.87598 0.77445 0.14861 1.00000
  O15 O 0.62402 0.77445 0.64861 1.00000
  O16 O 0.12402 0.22555 0.85139 1.00000
  O17 O 0.88208 0.79345 0.45953 1.00000
  O18 O 0.03461 0.14384 0.38383 1.00000
  O19 O 0.11792 0.20655 0.54047 1.00000
  O20 O 0.61792 0.79345 0.95953 1.00000
  O21 O 0.74510 0.09487 0.47691 1.00000
  O22 O 0.88015 0.41017 0.14781 1.00000
  O23 O 0.61985 0.41017 0.64781 1.00000
  O24 O 0.11985 0.58983 0.85219 1.00000
  O25 O 0.76892 0.11498 0.80860 1.00000
  O26 O 0.26892 0.88502 0.69140 1.00000
  O27 O 0.23108 0.88502 0.19140 1.00000
  O28 O 0.73108 0.11498 0.30860 1.00000
  O29 O 0.75989 0.76130 0.81020 1.00000
  O30 O 0.25989 0.23870 0.68980 1.00000
  O31 O 0.24011 0.23870 0.18980 1.00000
  O32 O 0.74011 0.76130 0.31020 1.00000
  O33 O 0.25066 0.89311 0.86403 1.00000
  O34 O 0.75066 0.10689 0.63597 1.00000
  O35 O 0.74934 0.10689 0.13597 1.00000
  O36 O 0.24934 0.89311 0.36403 1.00000
  O37 O 0.75875 0.44380 0.80277 1.00000
  O38 O 0.25875 0.55620 0.69723 1.00000
  O39 O 0.24125 0.55620 0.19723 1.00000
  O40 O 0.74125 0.44380 0.30277 1.00000
  O41 O 0.73765 0.44656 0.97872 1.00000
  O42 O 0.23765 0.55344 0.52128 1.00000
  O43 O 0.26235 0.55344 0.02128 1.00000
  O44 O 0.76235 0.44656 0.47872 1.00000
  O45 O 0.75490 0.09487 0.97691 1.00000
  O46 O 0.25490 0.90513 0.52309 1.00000
  O47 O 0.24510 0.90513 0.02309 1.00000
  O48 O 0.38015 0.58983 0.35219 1.00000

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