CaMn4(AgO4)4

Alexandria ALEX

Alex-ID: agm005266763 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaMn4(AgO4)4

Alex-ID

agm005266763

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

398.18

Å³

Cell a

5.6226

Cell b

8.4368

Cell c

8.5683

α angle

97.44

β angle

89.21

γ angle

98.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaMn4(AgO4)4

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.2449

eV/atom

Formation energy

-1.1172

eV/atom

Corrected total energy

-157.3470

Raw total energy

-139.3870

Electronic Structure

Indirect band gap

0.2108

Direct band gap

0.2651

DOS at Fermi level

3.1046

Total magnetisation

1.9790

μB

Additional Information

Prototype ID

AB4C4D16_7_spg1

Decomposition

MnO2 AgO5 Ca2Mn3O8 AgO

Computed at

2023-05-10 14:53:11.048240

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: agm005266763).

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 agm005266763
data_agm005266763
_cell_length_a     5.62264
_cell_length_b     8.43682
_cell_length_c     8.56831
_cell_angle_alpha  97.43569
_cell_angle_beta   89.21292
_cell_angle_gamma  98.90156
_cell_volume       398.17593
_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
  Ca1 Ca 0.31010 0.54648 0.19685 1.00000
  Mn1 Mn 0.23009 0.89769 0.29089 1.00000
  Mn2 Mn 0.71785 0.34475 0.20343 1.00000
  Mn3 Mn 0.26010 0.65409 0.78759 1.00000
  Mn4 Mn 0.78195 0.11235 0.70740 1.00000
  Ag1 Ag 0.71959 0.90791 0.04518 1.00000
  Ag2 Ag 0.31958 0.29660 0.52685 1.00000
  Ag3 Ag 0.75951 0.68271 0.50838 1.00000
  Ag4 Ag 0.29289 0.09978 0.95878 1.00000
  O1 O 0.09069 0.95463 0.13635 1.00000
  O2 O 0.48296 0.81298 0.22600 1.00000
  O3 O 0.73797 0.95406 0.57666 1.00000
  O4 O 0.66772 0.45682 0.06759 1.00000
  O5 O 0.22304 0.53840 0.92689 1.00000
  O6 O 0.52396 0.17401 0.75856 1.00000
  O7 O 0.27202 0.03380 0.44801 1.00000
  O8 O 0.95724 0.25911 0.63854 1.00000
  O9 O 0.42415 0.82646 0.85652 1.00000
  O10 O 0.91255 0.06559 0.86515 1.00000
  O11 O 0.56819 0.15601 0.15489 1.00000
  O12 O 0.00140 0.68746 0.72947 1.00000
  O13 O 0.00761 0.33834 0.23284 1.00000
  O14 O 0.40462 0.56855 0.63791 1.00000
  O15 O 0.06132 0.71980 0.33392 1.00000
  O16 O 0.57498 0.43014 0.36505 1.00000

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