Cs2MnCr4(HO4)4

Alexandria ALEX

Alex-ID: agm006304559 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2MnCr4(HO4)4

Alex-ID

agm006304559

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

446.96

Å³

Cell a

7.4355

Cell b

8.0635

Cell c

8.5077

α angle

83.03

β angle

81.97

γ angle

62.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2MnCr4(HO4)4

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0333

eV/atom

Formation energy

-1.7639

eV/atom

Corrected total energy

-189.2905

Raw total energy

-168.3210

Electronic Structure

Indirect band gap

1.8283

Direct band gap

1.8327

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_3_spg2

Decomposition

Cs2Cr2O7 CrHO2 CsMn8O16 CsO12 H2O

Computed at

2025-03-29 08:08:05

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: agm006304559).

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 agm006304559
data_agm006304559
_cell_length_a     7.43550
_cell_length_b     8.06349
_cell_length_c     8.50767
_cell_angle_alpha  83.03483
_cell_angle_beta   81.97405
_cell_angle_gamma  62.46898
_cell_volume       446.95853
_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 0.43802 0.26103 0.16943 1.00000
  Cs2 Cs 0.56198 0.73897 0.83057 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.94905 0.79362 0.18093 1.00000
  Cr2 Cr 0.05095 0.20638 0.81907 1.00000
  Cr3 Cr 0.22413 0.49495 0.66516 1.00000
  Cr4 Cr 0.77587 0.50505 0.33484 1.00000
  H1 H 0.73478 0.13002 0.75573 1.00000
  H2 H 0.26522 0.86998 0.24427 1.00000
  H3 H 0.40257 0.82638 0.38494 1.00000
  H4 H 0.59743 0.17362 0.61506 1.00000
  O1 O 0.88176 0.28898 0.41501 1.00000
  O2 O 0.61841 0.65322 0.46503 1.00000
  O3 O 0.97507 0.56917 0.26233 1.00000
  O4 O 0.17653 0.76557 0.11106 1.00000
  O5 O 0.85530 0.94602 0.32139 1.00000
  O6 O 0.28061 0.92641 0.33561 1.00000
  O7 O 0.71939 0.07359 0.66439 1.00000
  O8 O 0.38159 0.34678 0.53497 1.00000
  O9 O 0.14470 0.05398 0.67861 1.00000
  O10 O 0.11824 0.71102 0.58499 1.00000
  O11 O 0.34756 0.48011 0.81318 1.00000
  O12 O 0.02493 0.43083 0.73767 1.00000
  O13 O 0.82347 0.23443 0.88894 1.00000
  O14 O 0.20542 0.13193 0.95738 1.00000
  O15 O 0.79458 0.86807 0.04262 1.00000
  O16 O 0.65244 0.51989 0.18682 1.00000

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