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Cs2AcFe2O7

Alexandria ALEX

Alex-ID: agm004590940 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2AcFe2O7
Alex-ID
agm004590940
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.04
ų
Cell a
4.0464
Å
Cell b
4.0464
Å
Cell c
12.1290
Å
α angle
80.44
°
β angle
80.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AcFe2O7
Cs
2.00 · 16.7%
Ac
1.00 · 8.3%
Fe
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-2.0109
eV/atom
Corrected total energy
-81.5848
eV
Raw total energy
-71.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5588
Total magnetisation
7.1798
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Cs2O5 CsFeO2 AcFeO3 Cs2O3

Computed at

2022-06-26 02:11:25.088155

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: agm004590940).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004590940
data_agm004590940
_cell_length_a     4.04641
_cell_length_b     4.04641
_cell_length_c     12.12896
_cell_angle_alpha  80.43882
_cell_angle_beta   80.43882
_cell_angle_gamma  89.99970
_cell_volume       193.03631
_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 0.81726 0.81726 0.36682 1.00000
  Cs2 Cs 0.18274 0.18274 0.63318 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.58466 0.58466 0.82970 1.00000
  Fe2 Fe 0.41534 0.41534 0.17030 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.34110 0.34110 0.31938 1.00000
  O3 O 0.65890 0.65890 0.68062 1.00000
  O4 O 0.92557 0.42561 0.14973 1.00000
  O5 O 0.42561 0.92557 0.14973 1.00000
  O6 O 0.57439 0.07443 0.85027 1.00000
  O7 O 0.07443 0.57439 0.85027 1.00000
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