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MgCd4Cu4As4(HO5)4

Alexandria ALEX

Alex-ID: agm005226744 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
MgCd4Cu4As4(HO5)4
Alex-ID
agm005226744
Elements
6
Sites
37
Space group
Pm (#6)
Crystal system
monoclinic
Volume
459.33
ų
Cell a
6.1362
Å
Cell b
7.9313
Å
Cell c
9.4761
Å
α angle
95.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd4Cu4As4(HO5)4
Mg
1.00 · 2.7%
Cd
4.00 · 10.8%
Cu
4.00 · 10.8%
As
4.00 · 10.8%
H
4.00 · 10.8%
O
20.00 · 54.1%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-1.4723
eV/atom
Corrected total energy
-207.1253
eV
Raw total energy
-193.0795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
6.7595
Total magnetisation
2.1075
μB

Additional Information

Prototype ID

AB4C4D4E4F20_0_spg6

Decomposition

CuO Mg2AsHO5 Cd2AsHO5 Cd(AsO3)2 Cu H2O

Computed at

2024-10-05 03:52:13

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: agm005226744).

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 agm005226744
data_agm005226744
_cell_length_a     6.13621
_cell_length_b     7.93134
_cell_length_c     9.47609
_cell_angle_alpha  95.14375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.32794
_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
  Mg1 Mg 0.75000 0.21873 0.07671 1.00000
  Cd1 Cd 0.25000 0.65789 0.31977 1.00000
  Cd2 Cd 0.25000 0.09349 0.23747 1.00000
  Cd3 Cd 0.75000 0.46983 0.65604 1.00000
  Cd4 Cd 0.75000 0.86910 0.81282 1.00000
  Cu1 Cu 0.48783 0.50032 0.98070 1.00000
  Cu2 Cu 0.00433 0.02255 0.54060 1.00000
  Cu3 Cu 0.01217 0.50032 0.98070 1.00000
  Cu4 Cu 0.49567 0.02255 0.54060 1.00000
  As1 As 0.25000 0.64488 0.64458 1.00000
  As2 As 0.25000 0.11249 0.87354 1.00000
  As3 As 0.75000 0.35112 0.35201 1.00000
  As4 As 0.75000 0.82873 0.17158 1.00000
  H1 H 0.25000 0.75228 0.05455 1.00000
  H2 H 0.25000 0.27265 0.49726 1.00000
  H3 H 0.75000 0.25197 0.83715 1.00000
  H4 H 0.75000 0.78416 0.50502 1.00000
  O1 O 0.53700 0.29745 0.23344 1.00000
  O2 O 0.98200 0.86316 0.27338 1.00000
  O3 O 0.01939 0.63543 0.75314 1.00000
  O4 O 0.48609 0.07590 0.77555 1.00000
  O5 O 0.48061 0.63543 0.75314 1.00000
  O6 O 0.01391 0.07590 0.77555 1.00000
  O7 O 0.96300 0.29745 0.23344 1.00000
  O8 O 0.51800 0.86316 0.27338 1.00000
  O9 O 0.25000 0.48408 0.50856 1.00000
  O10 O 0.25000 0.98938 0.01452 1.00000
  O11 O 0.75000 0.55782 0.42025 1.00000
  O12 O 0.75000 0.97420 0.04339 1.00000
  O13 O 0.25000 0.82074 0.54811 1.00000
  O14 O 0.25000 0.32667 0.93641 1.00000
  O15 O 0.75000 0.23569 0.50186 1.00000
  O16 O 0.75000 0.63556 0.06537 1.00000
  O17 O 0.25000 0.63343 0.07931 1.00000
  O18 O 0.25000 0.14673 0.47498 1.00000
  O19 O 0.75000 0.35386 0.90586 1.00000
  O20 O 0.75000 0.88776 0.57070 1.00000
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