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CsNaFeAs3HO10

Alexandria ALEX

Alex-ID: agm006347015 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsNaFeAs3HO10
Alex-ID
agm006347015
Elements
6
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.15
ų
Cell a
6.7173
Å
Cell b
6.9495
Å
Cell c
6.9507
Å
α angle
67.47
°
β angle
82.23
°
γ angle
74.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaFeAs3HO10
Cs
1.00 · 5.9%
Na
1.00 · 5.9%
Fe
1.00 · 5.9%
As
3.00 · 17.6%
H
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.8058
eV/atom
Corrected total energy
-108.1077
eV
Raw total energy
-98.3518
eV

Electronic Structure

Indirect band gap
1.5028
eV
Direct band gap
1.5216
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE3F10_0_spg5

Decomposition

CsAs(HO2)2 Na3Fe2(AsO4)3 NaFeAs2O7 Cs2FeAs3O10 As2O3

Computed at

2024-10-23 05:48:06.093531

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: agm006347015).

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 agm006347015
data_agm006347015
_cell_length_a     6.71730
_cell_length_b     6.94953
_cell_length_c     6.95073
_cell_angle_alpha  67.46891
_cell_angle_beta   82.22541
_cell_angle_gamma  74.15253
_cell_volume       288.14542
_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 0.07802 0.04150 0.13716 1.00000
  Na1 Na 0.95059 0.67688 0.91629 1.00000
  Fe1 Fe 0.33747 0.46053 0.66087 1.00000
  As1 As 0.43352 0.96671 0.59017 1.00000
  As2 As 0.80450 0.56753 0.55557 1.00000
  As3 As 0.42971 0.41342 0.18766 1.00000
  H1 H 0.72114 0.51899 0.21584 1.00000
  O1 O 0.65236 0.39302 0.66277 1.00000
  O2 O 0.31566 0.55862 0.33491 1.00000
  O3 O 0.68743 0.43979 0.12746 1.00000
  O4 O 0.82543 0.65007 0.29072 1.00000
  O5 O 0.69410 0.80659 0.63028 1.00000
  O6 O 0.46037 0.12854 0.31837 1.00000
  O7 O 0.29412 0.46169 0.98078 1.00000
  O8 O 0.02160 0.48415 0.69442 1.00000
  O9 O 0.38238 0.10864 0.74664 1.00000
  O10 O 0.26625 0.82335 0.59543 1.00000
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