Sr2CdFe(CO3)4

Alexandria ALEX

Alex-ID: agm010225334 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr2CdFe(CO3)4

Alex-ID

agm010225334

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

256.83

Å³

Cell a

5.0606

Cell b

6.4988

Cell c

8.1994

α angle

72.26

β angle

89.69

γ angle

90.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2CdFe(CO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0142

eV/atom

Formation energy

-2.2440

eV/atom

Corrected total energy

-154.0400

Raw total energy

-142.8795

Electronic Structure

Indirect band gap

3.3853

Direct band gap

3.4086

DOS at Fermi level

0.0000

Total magnetisation

4.0014

μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

FeCO3 CdCO3 SrCO3

Computed at

2024-04-06 20:34:18

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: agm010225334).

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 agm010225334
data_agm010225334
_cell_length_a     5.06065
_cell_length_b     6.49884
_cell_length_c     8.19938
_cell_angle_alpha  72.26141
_cell_angle_beta   89.68973
_cell_angle_gamma  90.44229
_cell_volume       256.82695
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  C1 C 0.99802 0.98095 0.75046 1.00000
  C2 C 0.49679 0.51137 0.76537 1.00000
  C3 C 0.00198 0.01905 0.24954 1.00000
  C4 C 0.50321 0.48863 0.23463 1.00000
  O1 O 0.59730 0.63605 0.62273 1.00000
  O2 O 0.89274 0.84067 0.88295 1.00000
  O3 O 0.74690 0.99786 0.26439 1.00000
  O4 O 0.75985 0.50477 0.21626 1.00000
  O5 O 0.25310 0.00214 0.73561 1.00000
  O6 O 0.24015 0.49523 0.78374 1.00000
  O7 O 0.15094 0.89003 0.36441 1.00000
  O8 O 0.34978 0.60481 0.11671 1.00000
  O9 O 0.10726 0.15933 0.11705 1.00000
  O10 O 0.40270 0.36395 0.37727 1.00000
  O11 O 0.84906 0.10997 0.63559 1.00000
  O12 O 0.65022 0.39519 0.88329 1.00000

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