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HEAS Data Platform · Materials Science Database

Ca2Mg2V3AgO12

Alexandria ALEX

Alex-ID: agm010723261 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula
Ca2Mg2V3AgO12
Alex-ID
agm010723261
Elements
5
Sites
80
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
1,007.16
ų
Cell a
10.9373
Å
Cell b
10.9373
Å
Cell c
10.9373
Å
α angle
109.62
°
β angle
109.62
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2V3AgO12
Ca
8.00 · 10.0%
Mg
8.00 · 10.0%
V
12.00 · 15.0%
Ag
4.00 · 5.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6931
eV/atom
Corrected total energy
-603.0424
eV
Raw total energy
-549.1485
eV

Electronic Structure

Indirect band gap
2.2946
eV
Direct band gap
2.2946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_0_spg142

Decomposition

Ca2Mg2V3AgO12

Computed at

2024-07-23 02:42:59.838758

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: agm010723261).

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 agm010723261
data_agm010723261
_cell_length_a     10.93728
_cell_length_b     10.93728
_cell_length_c     10.93728
_cell_angle_alpha  109.62129
_cell_angle_beta   109.62129
_cell_angle_gamma  109.17150
_cell_volume       1007.15839
_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
  Ca1 Ca 0.49614 0.62500 0.37114 1.00000
  Ca2 Ca 0.87500 0.00386 0.62886 1.00000
  Ca3 Ca 0.99614 0.62500 0.87114 1.00000
  Ca4 Ca 0.37500 0.24614 0.37114 1.00000
  Ca5 Ca 0.87500 0.50386 0.12886 1.00000
  Ca6 Ca 0.25386 0.12500 0.62886 1.00000
  Ca7 Ca 0.37500 0.74614 0.87114 1.00000
  Ca8 Ca 0.75386 0.12500 0.12886 1.00000
  Mg1 Mg 0.62500 0.87500 0.75000 1.00000
  Mg2 Mg 0.62500 0.87500 0.25000 1.00000
  Mg3 Mg 0.12500 0.37500 0.75000 1.00000
  Mg4 Mg 0.12500 0.87500 0.75000 1.00000
  Mg5 Mg 0.12500 0.87500 0.25000 1.00000
  Mg6 Mg 0.62500 0.37500 0.25000 1.00000
  Mg7 Mg 0.62500 0.37500 0.75000 1.00000
  Mg8 Mg 0.12500 0.37500 0.25000 1.00000
  V1 V 0.37500 0.49694 0.62194 1.00000
  V2 V 0.00306 0.12500 0.37806 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  V5 V 0.74694 0.62500 0.62194 1.00000
  V6 V 0.87500 0.75306 0.37806 1.00000
  V7 V 0.37500 0.99694 0.12194 1.00000
  V8 V 0.50306 0.12500 0.87806 1.00000
  V9 V 0.25000 0.75000 0.50000 1.00000
  V10 V 0.75000 0.25000 0.50000 1.00000
  V11 V 0.24694 0.62500 0.12194 1.00000
  V12 V 0.87500 0.25306 0.87806 1.00000
  Ag1 Ag 0.75000 0.75000 0.00000 1.00000
  Ag2 Ag 0.25000 0.25000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  O1 O 0.52502 0.67889 0.04132 1.00000
  O2 O 0.23978 0.48324 0.16298 1.00000
  O3 O 0.33017 0.45844 0.43778 1.00000
  O4 O 0.51676 0.67974 0.75654 1.00000
  O5 O 0.82026 0.98324 0.24346 1.00000
  O6 O 0.82111 0.97498 0.95868 1.00000
  O7 O 0.70844 0.77067 0.62827 1.00000
  O8 O 0.73978 0.57679 0.75654 1.00000
  O9 O 0.60761 0.47933 0.43778 1.00000
  O10 O 0.51630 0.47498 0.15388 1.00000
  O11 O 0.01676 0.26022 0.83702 1.00000
  O12 O 0.14239 0.08017 0.37173 1.00000
  O13 O 0.72933 0.79156 0.37173 1.00000
  O14 O 0.13757 0.17889 0.15388 1.00000
  O15 O 0.01630 0.86243 0.04132 1.00000
  O16 O 0.41983 0.35761 0.62827 1.00000
  O17 O 0.02502 0.98370 0.84612 1.00000
  O18 O 0.04156 0.16983 0.56222 1.00000
  O19 O 0.63757 0.48370 0.95868 1.00000
  O20 O 0.92974 0.67321 0.66298 1.00000
  O21 O 0.82679 0.57026 0.33702 1.00000
  O22 O 0.02067 0.89239 0.56222 1.00000
  O23 O 0.92321 0.76022 0.24346 1.00000
  O24 O 0.92889 0.38757 0.65388 1.00000
  O25 O 0.32679 0.98978 0.25654 1.00000
  O26 O 0.32111 0.36243 0.84612 1.00000
  O27 O 0.22933 0.85761 0.93778 1.00000
  O28 O 0.42321 0.17974 0.16298 1.00000
  O29 O 0.32026 0.07679 0.83702 1.00000
  O30 O 0.61243 0.26630 0.54132 1.00000
  O31 O 0.20844 0.58017 0.93778 1.00000
  O32 O 0.22498 0.76630 0.65388 1.00000
  O33 O 0.83017 0.39239 0.87173 1.00000
  O34 O 0.23370 0.88757 0.45868 1.00000
  O35 O 0.11243 0.57111 0.34612 1.00000
  O36 O 0.52067 0.95844 0.12827 1.00000
  O37 O 0.10761 0.66983 0.12827 1.00000
  O38 O 0.23324 0.48978 0.66298 1.00000
  O39 O 0.73370 0.27502 0.34612 1.00000
  O40 O 0.64239 0.27067 0.06222 1.00000
  O41 O 0.51022 0.17321 0.74346 1.00000
  O42 O 0.54156 0.97933 0.87173 1.00000
  O43 O 0.42889 0.77502 0.54132 1.00000
  O44 O 0.42974 0.76676 0.25654 1.00000
  O45 O 0.73324 0.07026 0.74346 1.00000
  O46 O 0.91983 0.29156 0.06222 1.00000
  O47 O 0.01022 0.26676 0.33702 1.00000
  O48 O 0.72498 0.07111 0.45868 1.00000
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