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Y3As2ClO7

Alexandria ALEX

Alex-ID: agm020031048 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Y3As2ClO7
Alex-ID
agm020031048
Elements
4
Sites
52
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
839.84
ų
Cell a
12.3743
Å
Cell b
12.3743
Å
Cell c
5.4847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3As2ClO7
Y
12.00 · 23.1%
As
8.00 · 15.4%
Cl
4.00 · 7.7%
O
28.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0201
eV/atom
Corrected total energy
-415.6413
eV
Raw total energy
-395.9772
eV

Electronic Structure

Indirect band gap
2.7673
eV
Direct band gap
2.7673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_18_spg136

Decomposition

Y3As2ClO7

Computed at

2024-12-20 05:52:04

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: agm020031048).

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 agm020031048
data_agm020031048
_cell_length_a     12.37427
_cell_length_b     12.37427
_cell_length_c     5.48473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.83611
_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
  Y1 Y 0.72270 0.27730 0.50000 1.00000
  Y2 Y 0.27730 0.72270 0.50000 1.00000
  Y3 Y 0.77730 0.77730 0.00000 1.00000
  Y4 Y 0.22270 0.22270 0.00000 1.00000
  Y5 Y 0.44711 0.13471 0.50000 1.00000
  Y6 Y 0.55289 0.86529 0.50000 1.00000
  Y7 Y 0.05289 0.63471 0.00000 1.00000
  Y8 Y 0.94711 0.36529 0.00000 1.00000
  Y9 Y 0.13471 0.44711 0.50000 1.00000
  Y10 Y 0.86529 0.55289 0.50000 1.00000
  Y11 Y 0.63471 0.05289 0.00000 1.00000
  Y12 Y 0.36529 0.94711 0.00000 1.00000
  As1 As 0.79977 0.98777 0.50000 1.00000
  As2 As 0.20023 0.01223 0.50000 1.00000
  As3 As 0.70023 0.48777 0.00000 1.00000
  As4 As 0.29977 0.51223 0.00000 1.00000
  As5 As 0.98777 0.79977 0.50000 1.00000
  As6 As 0.01223 0.20023 0.50000 1.00000
  As7 As 0.48777 0.70023 0.00000 1.00000
  As8 As 0.51223 0.29977 0.00000 1.00000
  Cl1 Cl 0.33794 0.33794 0.50000 1.00000
  Cl2 Cl 0.66206 0.66206 0.50000 1.00000
  Cl3 Cl 0.16206 0.83794 0.00000 1.00000
  Cl4 Cl 0.83794 0.16206 0.00000 1.00000
  O1 O 0.50000 0.00000 0.25000 1.00000
  O2 O 0.00000 0.50000 0.75000 1.00000
  O3 O 0.50000 0.00000 0.75000 1.00000
  O4 O 0.00000 0.50000 0.25000 1.00000
  O5 O 0.71104 0.09906 0.50000 1.00000
  O6 O 0.28896 0.90094 0.50000 1.00000
  O7 O 0.78896 0.59906 0.00000 1.00000
  O8 O 0.21104 0.40094 0.00000 1.00000
  O9 O 0.09906 0.71104 0.50000 1.00000
  O10 O 0.90094 0.28896 0.50000 1.00000
  O11 O 0.59906 0.78896 0.00000 1.00000
  O12 O 0.40094 0.21104 0.00000 1.00000
  O13 O 0.72590 0.91853 0.25807 1.00000
  O14 O 0.27410 0.08147 0.25807 1.00000
  O15 O 0.77410 0.41853 0.75807 1.00000
  O16 O 0.22590 0.58147 0.75807 1.00000
  O17 O 0.27410 0.08147 0.74193 1.00000
  O18 O 0.72590 0.91853 0.74193 1.00000
  O19 O 0.22590 0.58147 0.24193 1.00000
  O20 O 0.77410 0.41853 0.24193 1.00000
  O21 O 0.91853 0.72590 0.25807 1.00000
  O22 O 0.08147 0.27410 0.25807 1.00000
  O23 O 0.41853 0.77410 0.75807 1.00000
  O24 O 0.58147 0.22590 0.75807 1.00000
  O25 O 0.08147 0.27410 0.74193 1.00000
  O26 O 0.91853 0.72590 0.74193 1.00000
  O27 O 0.58147 0.22590 0.24193 1.00000
  O28 O 0.41853 0.77410 0.24193 1.00000
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