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CsZr2Fe(AsO4)4

Alexandria ALEX

Alex-ID: agm010263003 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
CsZr2Fe(AsO4)4
Alex-ID
agm010263003
Elements
5
Sites
96
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
1,757.99
ų
Cell a
9.3606
Å
Cell b
9.8480
Å
Cell c
19.0707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr2Fe(AsO4)4
Cs
4.00 · 4.2%
Zr
8.00 · 8.3%
Fe
4.00 · 4.2%
As
16.00 · 16.7%
O
64.00 · 66.7%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.3328
eV/atom
Corrected total energy
-721.3312
eV
Raw total energy
-665.4527
eV

Electronic Structure

Indirect band gap
2.7750
eV
Direct band gap
2.8048
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9438
μB

Additional Information

Prototype ID

ABC2D4E16_2_spg57

Decomposition

FeAsO4 CsZr2(AsO4)3

Computed at

2024-07-25 06:27:08.687392

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: agm010263003).

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 agm010263003
data_agm010263003
_cell_length_a     9.36060
_cell_length_b     9.84795
_cell_length_c     19.07070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1757.98931
_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 0.84787 0.74358 0.25000 1.00000
  Cs2 Cs 0.15213 0.25642 0.75000 1.00000
  Cs3 Cs 0.15213 0.24358 0.25000 1.00000
  Cs4 Cs 0.84787 0.75642 0.75000 1.00000
  Zr1 Zr 0.74814 0.46913 0.42653 1.00000
  Zr2 Zr 0.25186 0.53087 0.92653 1.00000
  Zr3 Zr 0.25186 0.96913 0.07347 1.00000
  Zr4 Zr 0.74814 0.03087 0.57347 1.00000
  Zr5 Zr 0.25186 0.53087 0.57347 1.00000
  Zr6 Zr 0.74814 0.46913 0.07347 1.00000
  Zr7 Zr 0.74814 0.03087 0.92653 1.00000
  Zr8 Zr 0.25186 0.96913 0.42653 1.00000
  Fe1 Fe 0.28530 0.59203 0.25000 1.00000
  Fe2 Fe 0.71470 0.40797 0.75000 1.00000
  Fe3 Fe 0.71470 0.09203 0.25000 1.00000
  Fe4 Fe 0.28530 0.90797 0.75000 1.00000
  As1 As 0.59945 0.42681 0.25000 1.00000
  As2 As 0.40055 0.57319 0.75000 1.00000
  As3 As 0.40055 0.92681 0.25000 1.00000
  As4 As 0.59945 0.07319 0.75000 1.00000
  As5 As 0.52483 0.75000 0.50000 1.00000
  As6 As 0.47517 0.25000 0.00000 1.00000
  As7 As 0.47517 0.25000 0.50000 1.00000
  As8 As 0.52483 0.75000 0.00000 1.00000
  As9 As 0.09957 0.63185 0.40063 1.00000
  As10 As 0.90043 0.36815 0.90063 1.00000
  As11 As 0.90043 0.13185 0.09937 1.00000
  As12 As 0.09957 0.86815 0.59937 1.00000
  As13 As 0.90043 0.36815 0.59937 1.00000
  As14 As 0.09957 0.63185 0.09937 1.00000
  As15 As 0.09957 0.86815 0.90063 1.00000
  As16 As 0.90043 0.13185 0.40063 1.00000
  O1 O 0.61711 0.25404 0.25000 1.00000
  O2 O 0.38289 0.74596 0.75000 1.00000
  O3 O 0.38289 0.75404 0.25000 1.00000
  O4 O 0.61711 0.24596 0.75000 1.00000
  O5 O 0.41734 0.44667 0.25000 1.00000
  O6 O 0.58266 0.55333 0.75000 1.00000
  O7 O 0.58266 0.94667 0.25000 1.00000
  O8 O 0.41734 0.05333 0.75000 1.00000
  O9 O 0.67775 0.50001 0.32114 1.00000
  O10 O 0.32225 0.49999 0.82114 1.00000
  O11 O 0.32225 0.00001 0.17886 1.00000
  O12 O 0.67775 0.99999 0.67886 1.00000
  O13 O 0.32225 0.49999 0.67886 1.00000
  O14 O 0.67775 0.50001 0.17886 1.00000
  O15 O 0.67775 0.99999 0.82114 1.00000
  O16 O 0.32225 0.00001 0.32114 1.00000
  O17 O 0.57770 0.33388 0.43983 1.00000
  O18 O 0.42230 0.66612 0.93983 1.00000
  O19 O 0.42230 0.83388 0.06017 1.00000
  O20 O 0.57770 0.16612 0.56017 1.00000
  O21 O 0.42230 0.66612 0.56017 1.00000
  O22 O 0.57770 0.33388 0.06017 1.00000
  O23 O 0.57770 0.16612 0.93983 1.00000
  O24 O 0.42230 0.83388 0.43983 1.00000
  O25 O 0.62993 0.63660 0.45632 1.00000
  O26 O 0.37007 0.36340 0.95632 1.00000
  O27 O 0.37007 0.13660 0.04368 1.00000
  O28 O 0.62993 0.86340 0.54368 1.00000
  O29 O 0.37007 0.36340 0.54368 1.00000
  O30 O 0.62993 0.63660 0.04368 1.00000
  O31 O 0.62993 0.86340 0.95632 1.00000
  O32 O 0.37007 0.13660 0.45632 1.00000
  O33 O 0.92035 0.59987 0.40207 1.00000
  O34 O 0.07965 0.40013 0.90207 1.00000
  O35 O 0.07965 0.09987 0.09793 1.00000
  O36 O 0.92035 0.90013 0.59793 1.00000
  O37 O 0.07965 0.40013 0.59793 1.00000
  O38 O 0.92035 0.59987 0.09793 1.00000
  O39 O 0.92035 0.90013 0.90207 1.00000
  O40 O 0.07965 0.09987 0.40207 1.00000
  O41 O 0.18388 0.56452 0.47143 1.00000
  O42 O 0.81612 0.43548 0.97143 1.00000
  O43 O 0.81612 0.06452 0.02857 1.00000
  O44 O 0.18388 0.93548 0.52857 1.00000
  O45 O 0.81612 0.43548 0.52857 1.00000
  O46 O 0.18388 0.56452 0.02857 1.00000
  O47 O 0.18388 0.93548 0.97143 1.00000
  O48 O 0.81612 0.06452 0.47143 1.00000
  O49 O 0.12335 0.80261 0.39092 1.00000
  O50 O 0.87665 0.19739 0.89092 1.00000
  O51 O 0.87665 0.30261 0.10908 1.00000
  O52 O 0.12335 0.69739 0.60908 1.00000
  O53 O 0.87665 0.19739 0.60908 1.00000
  O54 O 0.12335 0.80261 0.10908 1.00000
  O55 O 0.12335 0.69739 0.89092 1.00000
  O56 O 0.87665 0.30261 0.39092 1.00000
  O57 O 0.16289 0.55247 0.32596 1.00000
  O58 O 0.83711 0.44753 0.82596 1.00000
  O59 O 0.83711 0.05247 0.17404 1.00000
  O60 O 0.16289 0.94753 0.67404 1.00000
  O61 O 0.83711 0.44753 0.67404 1.00000
  O62 O 0.16289 0.55247 0.17404 1.00000
  O63 O 0.16289 0.94753 0.82596 1.00000
  O64 O 0.83711 0.05247 0.32596 1.00000
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