Cd2As(HO2)3

Alexandria ALEX

Alex-ID: agm007755253 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cd2As(HO2)3

Alex-ID

agm007755253

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,240.02

Å³

Cell a

8.7417

Cell b

10.7899

Cell c

13.4859

α angle

77.12

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd2As(HO2)3

16.00 · 16.7%

8.00 · 8.3%

24.00 · 25.0%

48.00 · 50.0%

Energy & Stability

Energy above hull

0.0157

eV/atom

Formation energy

-1.5403

eV/atom

Corrected total energy

-515.5902

Raw total energy

-481.8802

Electronic Structure

Indirect band gap

1.8833

Direct band gap

1.8919

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_83_spg14

Decomposition

Cd2AsHO5 H2O

Computed at

2024-11-15 03:48:55.372687

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: agm007755253).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007755253
data_agm007755253
_cell_length_a     8.74170
_cell_length_b     10.78990
_cell_length_c     13.48594
_cell_angle_alpha  77.12154
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1240.02494
_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
  Cd1 Cd 0.54970 0.38494 0.09795 1.00000
  Cd2 Cd 0.04970 0.11506 0.90205 1.00000
  Cd3 Cd 0.45030 0.61506 0.90205 1.00000
  Cd4 Cd 0.95030 0.88494 0.09795 1.00000
  Cd5 Cd 0.83485 0.47250 0.24549 1.00000
  Cd6 Cd 0.33485 0.02750 0.75451 1.00000
  Cd7 Cd 0.16515 0.52750 0.75451 1.00000
  Cd8 Cd 0.66515 0.97250 0.24549 1.00000
  Cd9 Cd 0.29802 0.12947 0.14555 1.00000
  Cd10 Cd 0.79802 0.37053 0.85445 1.00000
  Cd11 Cd 0.70198 0.87053 0.85445 1.00000
  Cd12 Cd 0.20198 0.62947 0.14555 1.00000
  Cd13 Cd 0.73850 0.44073 0.49777 1.00000
  Cd14 Cd 0.23850 0.05927 0.50223 1.00000
  Cd15 Cd 0.26150 0.55927 0.50223 1.00000
  Cd16 Cd 0.76150 0.94073 0.49777 1.00000
  As1 As 0.55126 0.22449 0.35536 1.00000
  As2 As 0.05126 0.27551 0.64464 1.00000
  As3 As 0.44874 0.77551 0.64464 1.00000
  As4 As 0.94874 0.72449 0.35536 1.00000
  As5 As 0.91880 0.22097 0.11423 1.00000
  As6 As 0.41880 0.27903 0.88577 1.00000
  As7 As 0.08120 0.77903 0.88577 1.00000
  As8 As 0.58120 0.72097 0.11423 1.00000
  H1 H 0.23513 0.96258 0.02396 1.00000
  H2 H 0.73513 0.53742 0.97604 1.00000
  H3 H 0.76487 0.03742 0.97604 1.00000
  H4 H 0.26487 0.46258 0.02396 1.00000
  H5 H 0.10532 0.38139 0.20857 1.00000
  H6 H 0.60532 0.11861 0.79143 1.00000
  H7 H 0.89468 0.61861 0.79143 1.00000
  H8 H 0.39468 0.88139 0.20857 1.00000
  H9 H 0.02976 0.17474 0.34203 1.00000
  H10 H 0.52976 0.32526 0.65797 1.00000
  H11 H 0.97024 0.82526 0.65797 1.00000
  H12 H 0.47024 0.67474 0.34203 1.00000
  H13 H 0.98066 0.21032 0.44858 1.00000
  H14 H 0.48066 0.28968 0.55142 1.00000
  H15 H 0.01934 0.78968 0.55142 1.00000
  H16 H 0.51934 0.71032 0.44858 1.00000
  H17 H 0.30048 0.34490 0.41579 1.00000
  H18 H 0.80048 0.15510 0.58421 1.00000
  H19 H 0.69952 0.65510 0.58421 1.00000
  H20 H 0.19952 0.84490 0.41579 1.00000
  H21 H 0.17337 0.43210 0.33836 1.00000
  H22 H 0.67337 0.06790 0.66164 1.00000
  H23 H 0.82663 0.56790 0.66164 1.00000
  H24 H 0.32663 0.93210 0.33836 1.00000
  O1 O 0.45556 0.25242 0.24022 1.00000
  O2 O 0.95556 0.24758 0.75978 1.00000
  O3 O 0.54444 0.74758 0.75978 1.00000
  O4 O 0.04444 0.75242 0.24022 1.00000
  O5 O 0.65029 0.08341 0.36832 1.00000
  O6 O 0.15029 0.41659 0.63168 1.00000
  O7 O 0.34971 0.91659 0.63168 1.00000
  O8 O 0.84971 0.58341 0.36832 1.00000
  O9 O 0.67179 0.34862 0.36444 1.00000
  O10 O 0.17179 0.15138 0.63556 1.00000
  O11 O 0.32821 0.65138 0.63556 1.00000
  O12 O 0.82821 0.84862 0.36444 1.00000
  O13 O 0.41717 0.21513 0.45183 1.00000
  O14 O 0.91717 0.28487 0.54817 1.00000
  O15 O 0.58283 0.78487 0.54817 1.00000
  O16 O 0.08283 0.71513 0.45183 1.00000
  O17 O 0.45598 0.23062 0.01510 1.00000
  O18 O 0.95598 0.26938 0.98490 1.00000
  O19 O 0.54402 0.76938 0.98490 1.00000
  O20 O 0.04402 0.73062 0.01510 1.00000
  O21 O 0.84154 0.07055 0.13673 1.00000
  O22 O 0.34154 0.42945 0.86327 1.00000
  O23 O 0.15846 0.92945 0.86327 1.00000
  O24 O 0.65846 0.57055 0.13673 1.00000
  O25 O 0.79192 0.32140 0.15314 1.00000
  O26 O 0.29192 0.17860 0.84686 1.00000
  O27 O 0.20808 0.67860 0.84686 1.00000
  O28 O 0.70808 0.82140 0.15314 1.00000
  O29 O 0.08437 0.22361 0.18482 1.00000
  O30 O 0.58437 0.27639 0.81518 1.00000
  O31 O 0.91563 0.77639 0.81518 1.00000
  O32 O 0.41563 0.72361 0.18482 1.00000
  O33 O 0.01785 0.14138 0.41590 1.00000
  O34 O 0.51785 0.35862 0.58410 1.00000
  O35 O 0.98215 0.85862 0.58410 1.00000
  O36 O 0.48215 0.64138 0.41590 1.00000
  O37 O 0.16324 0.01109 0.05588 1.00000
  O38 O 0.66324 0.48891 0.94412 1.00000
  O39 O 0.83676 0.98891 0.94412 1.00000
  O40 O 0.33676 0.51109 0.05588 1.00000
  O41 O 0.08664 0.45814 0.23606 1.00000
  O42 O 0.58664 0.04186 0.76394 1.00000
  O43 O 0.91336 0.54186 0.76394 1.00000
  O44 O 0.41336 0.95814 0.23606 1.00000
  O45 O 0.22878 0.41842 0.40692 1.00000
  O46 O 0.72878 0.08158 0.59308 1.00000
  O47 O 0.77122 0.58158 0.59308 1.00000
  O48 O 0.27122 0.91842 0.40692 1.00000

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