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CsMnZn(AsO4)2

Alexandria ALEX

Alex-ID: agm010913622 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
CsMnZn(AsO4)2
Alex-ID
agm010913622
Elements
5
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
480.77
ų
Cell a
10.6894
Å
Cell b
10.6894
Å
Cell c
9.8462
Å
α angle
64.00
°
β angle
64.00
°
γ angle
28.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnZn(AsO4)2
Cs
2.00 · 7.7%
Mn
2.00 · 7.7%
Zn
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8907
eV/atom
Corrected total energy
-169.6964
eV
Raw total energy
-155.0980
eV

Electronic Structure

Indirect band gap
1.3106
eV
Direct band gap
1.3106
eV
DOS at Fermi level
-0.0015
Total magnetisation
8.0303
μB

Additional Information

Prototype ID

ABCD2E8_23_spg9

Decomposition

CsMnZn(AsO4)2

Computed at

2024-11-13 06:01:58.292717

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: agm010913622).

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 agm010913622
data_agm010913622
_cell_length_a     10.68939
_cell_length_b     10.68939
_cell_length_c     9.84623
_cell_angle_alpha  63.99766
_cell_angle_beta   63.99766
_cell_angle_gamma  28.63225
_cell_volume       480.77324
_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 0.23795 0.76675 0.25569 1.00000
  Cs2 Cs 0.76675 0.23795 0.75569 1.00000
  Mn1 Mn 0.70556 0.94148 0.23522 1.00000
  Mn2 Mn 0.94148 0.70556 0.73522 1.00000
  Zn1 Zn 0.96297 0.36513 0.26259 1.00000
  Zn2 Zn 0.36513 0.96297 0.76259 1.00000
  As1 As 0.45233 0.85033 0.45716 1.00000
  As2 As 0.13515 0.56208 0.03455 1.00000
  As3 As 0.56208 0.13515 0.53455 1.00000
  As4 As 0.85033 0.45233 0.95716 1.00000
  O1 O 0.47078 0.01458 0.39491 1.00000
  O2 O 0.90276 0.63249 0.16452 1.00000
  O3 O 0.63249 0.90276 0.66452 1.00000
  O4 O 0.01458 0.47078 0.89491 1.00000
  O5 O 0.88887 0.32889 0.14604 1.00000
  O6 O 0.66772 0.09280 0.34401 1.00000
  O7 O 0.09280 0.66772 0.84401 1.00000
  O8 O 0.32889 0.88887 0.64604 1.00000
  O9 O 0.00846 0.79379 0.09776 1.00000
  O10 O 0.25652 0.98937 0.34592 1.00000
  O11 O 0.98937 0.25652 0.84592 1.00000
  O12 O 0.79379 0.00846 0.59776 1.00000
  O13 O 0.24924 0.45300 0.55957 1.00000
  O14 O 0.51810 0.74799 0.95213 1.00000
  O15 O 0.74799 0.51810 0.45213 1.00000
  O16 O 0.45300 0.24924 0.05957 1.00000
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