Ba6MgCo2As6(H2O5)6

Alexandria ALEX

Alex-ID: agm006265249 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba6MgCo2As6(H2O5)6

Alex-ID

agm006265249

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

736.65

Å³

Cell a

5.8446

Cell b

7.5821

Cell c

16.7487

α angle

88.57

β angle

95.35

γ angle

94.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6MgCo2As6(H2O5)6

6.00 · 10.5%

1.00 · 1.8%

2.00 · 3.5%

6.00 · 10.5%

12.00 · 21.1%

30.00 · 52.6%

Energy & Stability

Energy above hull

0.0083

eV/atom

Formation energy

-2.0985

eV/atom

Corrected total energy

-362.5113

Raw total energy

-337.6946

Electronic Structure

Indirect band gap

2.9718

Direct band gap

3.1072

DOS at Fermi level

0.0000

Total magnetisation

6.0155

μB

Additional Information

Prototype ID

AB2C6D6E12F30_0_spg2

Decomposition

BaCo2(AsO4)2 BaAsHO4 Mg2AsHO5 Ba5As3HO13 H2O

Computed at

2025-03-15 08:13:43

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: agm006265249).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006265249
data_agm006265249
_cell_length_a     5.84462
_cell_length_b     7.58214
_cell_length_c     16.74868
_cell_angle_alpha  88.56976
_cell_angle_beta   95.35433
_cell_angle_gamma  94.42410
_cell_volume       736.65494
_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
  Ba1 Ba 0.89276 0.99111 0.76716 1.00000
  Ba2 Ba 0.22179 0.32510 0.43441 1.00000
  Ba3 Ba 0.55214 0.65895 0.10064 1.00000
  Ba4 Ba 0.44786 0.34105 0.89936 1.00000
  Ba5 Ba 0.77821 0.67490 0.56559 1.00000
  Ba6 Ba 0.10724 0.00889 0.23284 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.33493 0.33346 0.66677 1.00000
  Co2 Co 0.66507 0.66654 0.33323 1.00000
  As1 As 0.89538 0.45852 0.77728 1.00000
  As2 As 0.22621 0.79200 0.44400 1.00000
  As3 As 0.55618 0.12552 0.11121 1.00000
  As4 As 0.44382 0.87448 0.88879 1.00000
  As5 As 0.77379 0.20800 0.55600 1.00000
  As6 As 0.10462 0.54148 0.22272 1.00000
  H1 H 0.39407 0.67766 0.71228 1.00000
  H2 H 0.72344 0.01033 0.37919 1.00000
  H3 H 0.05910 0.34440 0.04480 1.00000
  H4 H 0.94090 0.65560 0.95520 1.00000
  H5 H 0.27656 0.98967 0.62081 1.00000
  H6 H 0.60593 0.32234 0.28772 1.00000
  H7 H 0.97545 0.35375 0.95013 1.00000
  H8 H 0.30636 0.68477 0.61751 1.00000
  H9 H 0.63590 0.01790 0.28439 1.00000
  H10 H 0.36410 0.98210 0.71561 1.00000
  H11 H 0.69364 0.31523 0.38249 1.00000
  H12 H 0.02455 0.64625 0.04987 1.00000
  O1 O 0.89414 0.49029 0.87953 1.00000
  O2 O 0.22590 0.82274 0.54639 1.00000
  O3 O 0.55517 0.15555 0.21361 1.00000
  O4 O 0.44483 0.84445 0.78639 1.00000
  O5 O 0.77410 0.17726 0.45361 1.00000
  O6 O 0.10586 0.50971 0.12047 1.00000
  O7 O 0.90506 0.65285 0.72475 1.00000
  O8 O 0.23582 0.98682 0.39183 1.00000
  O9 O 0.56793 0.32068 0.05921 1.00000
  O10 O 0.43207 0.67932 0.94079 1.00000
  O11 O 0.76418 0.01318 0.60817 1.00000
  O12 O 0.09494 0.34715 0.27525 1.00000
  O13 O 0.05074 0.27737 0.99400 1.00000
  O14 O 0.38729 0.61135 0.66122 1.00000
  O15 O 0.71733 0.94448 0.32805 1.00000
  O16 O 0.28267 0.05552 0.67195 1.00000
  O17 O 0.61271 0.38865 0.33878 1.00000
  O18 O 0.94926 0.72263 0.00600 1.00000
  O19 O 0.64990 0.31801 0.75236 1.00000
  O20 O 0.98043 0.65199 0.41890 1.00000
  O21 O 0.30724 0.98969 0.08536 1.00000
  O22 O 0.69276 0.01031 0.91464 1.00000
  O23 O 0.01957 0.34801 0.58110 1.00000
  O24 O 0.35010 0.68199 0.24764 1.00000
  O25 O 0.13173 0.33658 0.76578 1.00000
  O26 O 0.46211 0.66991 0.43215 1.00000
  O27 O 0.79003 0.00341 0.09849 1.00000
  O28 O 0.20997 0.99659 0.90151 1.00000
  O29 O 0.53789 0.33009 0.56785 1.00000
  O30 O 0.86827 0.66342 0.23422 1.00000

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