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Rb4Na2Mn2H12C10N11O6

Alexandria ALEX

Alex-ID: agm005273287 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Rb4Na2Mn2H12C10N11O6
Alex-ID
agm005273287
Elements
7
Sites
94
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,357.67
ų
Cell a
12.0861
Å
Cell b
12.0861
Å
Cell c
9.2985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Na2Mn2H12C10N11O6
Rb
8.00 · 8.5%
Na
4.00 · 4.3%
Mn
4.00 · 4.3%
H
24.00 · 25.5%
C
20.00 · 21.3%
N
22.00 · 23.4%
O
12.00 · 12.8%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
-0.6075
eV/atom
Corrected total energy
-603.4824
eV
Raw total energy
-588.3315
eV

Electronic Structure

Indirect band gap
1.4953
eV
Direct band gap
1.4953
eV
DOS at Fermi level
-0.0007
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B2C4D6E10F11G12_0_spg64

Decomposition

RbCNO H3N MnN H9C6N11 Na2CO3 Na2CN2 C

Computed at

2023-05-31 02:38:56.331422

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: agm005273287).

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 agm005273287
data_agm005273287
_cell_length_a     12.08606
_cell_length_b     12.08606
_cell_length_c     9.29846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.68238
_cell_volume       1357.66730
_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
  Rb1 Rb 0.30382 0.30382 0.72983 1.00000
  Rb2 Rb 0.69618 0.69618 0.27017 1.00000
  Rb3 Rb 0.19618 0.19618 0.22983 1.00000
  Rb4 Rb 0.80382 0.80382 0.77017 1.00000
  Rb5 Rb 0.73912 0.26088 0.50000 1.00000
  Rb6 Rb 0.23912 0.76088 0.00000 1.00000
  Rb7 Rb 0.26088 0.73912 0.50000 1.00000
  Rb8 Rb 0.76088 0.23912 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.54934 0.54934 0.66139 1.00000
  Mn2 Mn 0.45066 0.45066 0.33861 1.00000
  Mn3 Mn 0.95066 0.95066 0.16139 1.00000
  Mn4 Mn 0.04934 0.04934 0.83861 1.00000
  H1 H 0.65013 0.06159 0.74065 1.00000
  H2 H 0.93841 0.34987 0.25935 1.00000
  H3 H 0.43841 0.84987 0.24065 1.00000
  H4 H 0.15013 0.56159 0.75935 1.00000
  H5 H 0.34987 0.93841 0.25935 1.00000
  H6 H 0.06159 0.65013 0.74065 1.00000
  H7 H 0.56159 0.15013 0.75935 1.00000
  H8 H 0.84987 0.43841 0.24065 1.00000
  H9 H 0.32159 0.98395 0.70314 1.00000
  H10 H 0.01605 0.67841 0.29686 1.00000
  H11 H 0.51605 0.17841 0.20314 1.00000
  H12 H 0.82159 0.48395 0.79686 1.00000
  H13 H 0.67841 0.01605 0.29686 1.00000
  H14 H 0.98395 0.32159 0.70314 1.00000
  H15 H 0.48395 0.82159 0.79686 1.00000
  H16 H 0.17841 0.51605 0.20314 1.00000
  H17 H 0.26309 0.01017 0.56050 1.00000
  H18 H 0.98983 0.73691 0.43950 1.00000
  H19 H 0.48983 0.23691 0.06050 1.00000
  H20 H 0.76309 0.51017 0.93950 1.00000
  H21 H 0.73691 0.98983 0.43950 1.00000
  H22 H 0.01017 0.26309 0.56050 1.00000
  H23 H 0.51017 0.76309 0.93950 1.00000
  H24 H 0.23691 0.48983 0.06050 1.00000
  C1 C 0.60720 0.60720 0.85483 1.00000
  C2 C 0.39280 0.39280 0.14517 1.00000
  C3 C 0.89280 0.89280 0.35483 1.00000
  C4 C 0.10720 0.10720 0.64517 1.00000
  C5 C 0.56451 0.39731 0.73830 1.00000
  C6 C 0.60269 0.43549 0.26170 1.00000
  C7 C 0.10269 0.93549 0.23830 1.00000
  C8 C 0.06451 0.89731 0.76170 1.00000
  C9 C 0.43549 0.60269 0.26170 1.00000
  C10 C 0.39731 0.56451 0.73830 1.00000
  C11 C 0.89731 0.06451 0.76170 1.00000
  C12 C 0.93549 0.10269 0.23830 1.00000
  C13 C 0.54495 0.70849 0.60772 1.00000
  C14 C 0.29151 0.45505 0.39228 1.00000
  C15 C 0.79151 0.95505 0.10772 1.00000
  C16 C 0.04495 0.20849 0.89228 1.00000
  C17 C 0.45505 0.29151 0.39228 1.00000
  C18 C 0.70849 0.54495 0.60772 1.00000
  C19 C 0.20849 0.04495 0.89228 1.00000
  C20 C 0.95505 0.79151 0.10772 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
  N3 N 0.64597 0.64597 0.96037 1.00000
  N4 N 0.35403 0.35403 0.03963 1.00000
  N5 N 0.85403 0.85403 0.46037 1.00000
  N6 N 0.14597 0.14597 0.53963 1.00000
  N7 N 0.57329 0.30441 0.77412 1.00000
  N8 N 0.69559 0.42671 0.22588 1.00000
  N9 N 0.19559 0.92671 0.27412 1.00000
  N10 N 0.07329 0.80441 0.72588 1.00000
  N11 N 0.42671 0.69559 0.22588 1.00000
  N12 N 0.30441 0.57329 0.77412 1.00000
  N13 N 0.80441 0.07329 0.72588 1.00000
  N14 N 0.92671 0.19559 0.27412 1.00000
  N15 N 0.54252 0.80392 0.58142 1.00000
  N16 N 0.19608 0.45748 0.41858 1.00000
  N17 N 0.69608 0.95748 0.08142 1.00000
  N18 N 0.04252 0.30392 0.91858 1.00000
  N19 N 0.45748 0.19608 0.41858 1.00000
  N20 N 0.80392 0.54252 0.58142 1.00000
  N21 N 0.30392 0.04252 0.91858 1.00000
  N22 N 0.95748 0.69608 0.08142 1.00000
  O1 O 0.56893 0.06893 0.75000 1.00000
  O2 O 0.93107 0.43107 0.25000 1.00000
  O3 O 0.43107 0.93107 0.25000 1.00000
  O4 O 0.06893 0.56893 0.75000 1.00000
  O5 O 0.32257 0.96589 0.60014 1.00000
  O6 O 0.03411 0.67743 0.39986 1.00000
  O7 O 0.53411 0.17743 0.10014 1.00000
  O8 O 0.82257 0.46589 0.89986 1.00000
  O9 O 0.67743 0.03411 0.39986 1.00000
  O10 O 0.96589 0.32257 0.60014 1.00000
  O11 O 0.46589 0.82257 0.89986 1.00000
  O12 O 0.17743 0.53411 0.10014 1.00000
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