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Cs2Mg3V2(HO5)2

Alexandria ALEX

Alex-ID: agm006277183 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Mg3V2(HO5)2
Alex-ID
agm006277183
Elements
5
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.85
ų
Cell a
9.3381
Å
Cell b
9.3381
Å
Cell c
5.3013
Å
α angle
78.25
°
β angle
78.25
°
γ angle
38.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mg3V2(HO5)2
Cs
2.00 · 10.5%
Mg
3.00 · 15.8%
V
2.00 · 10.5%
H
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.4809
eV/atom
Corrected total energy
-127.9332
eV
Raw total energy
-117.5463
eV

Electronic Structure

Indirect band gap
3.7242
eV
Direct band gap
3.7902
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E10_1_spg12

Decomposition

CsMgVO4 Mg(HO)2

Computed at

2024-08-26 04:46:56.321955

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: agm006277183).

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 agm006277183
data_agm006277183
_cell_length_a     9.33810
_cell_length_b     9.33810
_cell_length_c     5.30128
_cell_angle_alpha  78.25470
_cell_angle_beta   78.25470
_cell_angle_gamma  38.31234
_cell_volume       279.85142
_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 0.22442 0.22442 0.21678 1.00000
  Cs2 Cs 0.77558 0.77558 0.78322 1.00000
  Mg1 Mg 0.26164 0.73836 0.00000 1.00000
  Mg2 Mg 0.73836 0.26164 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  V1 V 0.39940 0.39940 0.57495 1.00000
  V2 V 0.60060 0.60060 0.42505 1.00000
  H1 H 0.88632 0.88632 0.24133 1.00000
  H2 H 0.11368 0.11368 0.75867 1.00000
  O1 O 0.94238 0.94238 0.20533 1.00000
  O2 O 0.05762 0.05762 0.79467 1.00000
  O3 O 0.43130 0.43130 0.23377 1.00000
  O4 O 0.56870 0.56870 0.76623 1.00000
  O5 O 0.70028 0.70028 0.35025 1.00000
  O6 O 0.29972 0.29972 0.64975 1.00000
  O7 O 0.66868 0.19147 0.71052 1.00000
  O8 O 0.19147 0.66868 0.71052 1.00000
  O9 O 0.33132 0.80853 0.28948 1.00000
  O10 O 0.80853 0.33132 0.28948 1.00000
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