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Cs2NaMg(BO2)5

Alexandria ALEX

Alex-ID: agm010366002 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs2NaMg(BO2)5
Alex-ID
agm010366002
Elements
5
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,142.37
ų
Cell a
7.7057
Å
Cell b
7.7057
Å
Cell c
21.8370
Å
α angle
85.01
°
β angle
85.01
°
γ angle
116.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaMg(BO2)5
Cs
8.00 · 10.5%
Na
4.00 · 5.3%
Mg
4.00 · 5.3%
B
20.00 · 26.3%
O
40.00 · 52.6%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-2.7722
eV/atom
Corrected total energy
-561.0726
eV
Raw total energy
-532.9811
eV

Electronic Structure

Indirect band gap
4.4893
eV
Direct band gap
4.4954
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

ABC2D5E10_2_spg15

Decomposition

Na3Mg(BO2)5 Cs3Mg(BO2)5

Computed at

2024-08-25 00:08:58.666860

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: agm010366002).

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 agm010366002
data_agm010366002
_cell_length_a     7.70565
_cell_length_b     7.70565
_cell_length_c     21.83696
_cell_angle_alpha  85.01355
_cell_angle_beta   85.01355
_cell_angle_gamma  116.69836
_cell_volume       1142.37381
_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 0.79542 0.02052 0.94140 1.00000
  Cs2 Cs 0.97948 0.20458 0.55860 1.00000
  Cs3 Cs 0.20458 0.97948 0.05860 1.00000
  Cs4 Cs 0.02052 0.79542 0.44140 1.00000
  Cs5 Cs 0.32256 0.53955 0.92833 1.00000
  Cs6 Cs 0.46045 0.67744 0.57167 1.00000
  Cs7 Cs 0.67744 0.46045 0.07167 1.00000
  Cs8 Cs 0.53955 0.32256 0.42833 1.00000
  Na1 Na 0.11213 0.88787 0.75000 1.00000
  Na2 Na 0.88787 0.11213 0.25000 1.00000
  Na3 Na 0.60650 0.39350 0.75000 1.00000
  Na4 Na 0.39350 0.60650 0.25000 1.00000
  Mg1 Mg 0.34114 0.06087 0.87590 1.00000
  Mg2 Mg 0.93913 0.65886 0.62410 1.00000
  Mg3 Mg 0.65886 0.93913 0.12410 1.00000
  Mg4 Mg 0.06087 0.34114 0.37590 1.00000
  B1 B 0.98295 0.69691 0.90069 1.00000
  B2 B 0.30309 0.01705 0.59931 1.00000
  B3 B 0.01705 0.30309 0.09931 1.00000
  B4 B 0.69691 0.98295 0.40069 1.00000
  B5 B 0.67354 0.38786 0.90268 1.00000
  B6 B 0.61214 0.32646 0.59732 1.00000
  B7 B 0.32646 0.61214 0.09732 1.00000
  B8 B 0.38786 0.67354 0.40268 1.00000
  B9 B 0.95571 0.47795 0.81803 1.00000
  B10 B 0.52205 0.04429 0.68197 1.00000
  B11 B 0.04429 0.52205 0.18197 1.00000
  B12 B 0.47795 0.95571 0.31803 1.00000
  B13 B 0.15985 0.30064 0.79555 1.00000
  B14 B 0.69936 0.84015 0.70445 1.00000
  B15 B 0.84015 0.69936 0.20445 1.00000
  B16 B 0.30064 0.15985 0.29555 1.00000
  B17 B 0.07152 0.45612 0.70786 1.00000
  B18 B 0.54388 0.92848 0.79214 1.00000
  B19 B 0.92848 0.54388 0.29214 1.00000
  B20 B 0.45612 0.07152 0.20786 1.00000
  O1 O 0.09114 0.85421 0.92773 1.00000
  O2 O 0.14579 0.90886 0.57227 1.00000
  O3 O 0.90886 0.14579 0.07227 1.00000
  O4 O 0.85421 0.09114 0.42773 1.00000
  O5 O 0.04858 0.66877 0.84296 1.00000
  O6 O 0.33123 0.95142 0.65704 1.00000
  O7 O 0.95142 0.33123 0.15704 1.00000
  O8 O 0.66877 0.04858 0.34296 1.00000
  O9 O 0.79550 0.55101 0.93139 1.00000
  O10 O 0.44899 0.20450 0.56861 1.00000
  O11 O 0.20450 0.44899 0.06861 1.00000
  O12 O 0.55101 0.79550 0.43139 1.00000
  O13 O 0.74376 0.37246 0.84381 1.00000
  O14 O 0.62754 0.25624 0.65619 1.00000
  O15 O 0.25624 0.62754 0.15619 1.00000
  O16 O 0.37246 0.74376 0.34381 1.00000
  O17 O 0.49554 0.25371 0.93216 1.00000
  O18 O 0.74629 0.50446 0.56784 1.00000
  O19 O 0.50446 0.74629 0.06784 1.00000
  O20 O 0.25371 0.49554 0.43216 1.00000
  O21 O 0.05234 0.35705 0.83679 1.00000
  O22 O 0.64295 0.94766 0.66321 1.00000
  O23 O 0.94766 0.64295 0.16321 1.00000
  O24 O 0.35705 0.05234 0.33679 1.00000
  O25 O 0.97369 0.51897 0.75062 1.00000
  O26 O 0.48103 0.02631 0.74938 1.00000
  O27 O 0.02631 0.48103 0.24938 1.00000
  O28 O 0.51897 0.97369 0.25062 1.00000
  O29 O 0.16522 0.34783 0.73099 1.00000
  O30 O 0.65217 0.83478 0.76901 1.00000
  O31 O 0.83478 0.65217 0.26901 1.00000
  O32 O 0.34783 0.16522 0.23099 1.00000
  O33 O 0.25853 0.20507 0.81547 1.00000
  O34 O 0.79493 0.74147 0.68453 1.00000
  O35 O 0.74147 0.79493 0.18453 1.00000
  O36 O 0.20507 0.25853 0.31547 1.00000
  O37 O 0.07645 0.50136 0.64677 1.00000
  O38 O 0.49864 0.92355 0.85323 1.00000
  O39 O 0.92355 0.49864 0.35323 1.00000
  O40 O 0.50136 0.07645 0.14677 1.00000
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