Ba6MgCr2(ClF2)6

Alexandria ALEX

Alex-ID: agm010920107 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Ba6MgCr2(ClF2)6

Alex-ID

agm010920107

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

539.46

Å³

Cell a

10.2278

Cell b

10.2278

Cell c

5.9548

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6MgCr2(ClF2)6

6.00 · 22.2%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.1121

eV/atom

Formation energy

-3.3492

eV/atom

Corrected total energy

-147.3767

Raw total energy

-143.3507

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.2721

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C6D6E12_7_spg147

Decomposition

MgF2 BaClF CrF2

Computed at

2024-08-25 22:52:24.430245

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: agm010920107).

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 agm010920107
data_agm010920107
_cell_length_a     10.22776
_cell_length_b     10.22776
_cell_length_c     5.95482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       539.46147
_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 0.40327 0.09084 0.74764 1.00000
  Ba2 Ba 0.68757 0.59673 0.74764 1.00000
  Ba3 Ba 0.90916 0.31243 0.74764 1.00000
  Ba4 Ba 0.59673 0.90916 0.25236 1.00000
  Ba5 Ba 0.31243 0.40327 0.25236 1.00000
  Ba6 Ba 0.09084 0.68757 0.25236 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66667 0.33333 0.24754 1.00000
  Cr2 Cr 0.33333 0.66667 0.75246 1.00000
  Cl1 Cl 0.22554 0.04911 0.23402 1.00000
  Cl2 Cl 0.82357 0.77446 0.23402 1.00000
  Cl3 Cl 0.95089 0.17643 0.23402 1.00000
  Cl4 Cl 0.77446 0.95089 0.76598 1.00000
  Cl5 Cl 0.17643 0.22554 0.76598 1.00000
  Cl6 Cl 0.04911 0.82357 0.76598 1.00000
  F1 F 0.52260 0.36128 0.01225 1.00000
  F2 F 0.83868 0.47740 0.01225 1.00000
  F3 F 0.63872 0.16132 0.01225 1.00000
  F4 F 0.48206 0.64467 0.51270 1.00000
  F5 F 0.16261 0.51794 0.51270 1.00000
  F6 F 0.35533 0.83739 0.51270 1.00000
  F7 F 0.47740 0.63872 0.98775 1.00000
  F8 F 0.16132 0.52260 0.98775 1.00000
  F9 F 0.36128 0.83868 0.98775 1.00000
  F10 F 0.51794 0.35533 0.48730 1.00000
  F11 F 0.83739 0.48206 0.48730 1.00000
  F12 F 0.64467 0.16261 0.48730 1.00000

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