K2Gd2Mg(MoO4)4

Alexandria ALEX

Alex-ID: agm005255168 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K2Gd2Mg(MoO4)4

Alex-ID

agm005255168

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

388.23

Å³

Cell a

7.0357

Cell b

8.3050

Cell c

7.9938

α angle

120.93

β angle

91.40

γ angle

101.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Gd2Mg(MoO4)4

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.2747

eV/atom

Formation energy

-2.3688

eV/atom

Corrected total energy

-213.8353

Raw total energy

-188.4747

Electronic Structure

Indirect band gap

1.5903

Direct band gap

1.5905

DOS at Fermi level

0.0000

Total magnetisation

0.1105

μB

Additional Information

Prototype ID

AB2C2D4E16_25_spg1

Decomposition

K2Mg2(MoO4)3 K4Mg(MoO4)3 Gd2MoO6 MoO2

Computed at

2023-05-10 19:40:44.712339

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: agm005255168).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005255168
data_agm005255168
_cell_length_a     7.03573
_cell_length_b     8.30500
_cell_length_c     7.99382
_cell_angle_alpha  120.93064
_cell_angle_beta   91.40300
_cell_angle_gamma  101.44744
_cell_volume       388.22695
_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
  K1 K 0.56684 0.08556 0.18624 1.00000
  K2 K 0.06780 0.97847 0.36554 1.00000
  Gd1 Gd 0.72880 0.51816 0.05634 1.00000
  Gd2 Gd 0.20537 0.54815 0.82466 1.00000
  Mg1 Mg 0.41489 0.70024 0.28381 1.00000
  Mo1 Mo 0.31188 0.09578 0.79181 1.00000
  Mo2 Mo 0.94181 0.86185 0.86940 1.00000
  Mo3 Mo 0.07319 0.36753 0.23968 1.00000
  Mo4 Mo 0.71679 0.99908 0.63794 1.00000
  O1 O 0.58912 0.16807 0.89466 1.00000
  O2 O 0.47244 0.64261 0.02196 1.00000
  O3 O 0.86887 0.29305 0.74174 1.00000
  O4 O 0.00643 0.99823 0.71693 1.00000
  O5 O 0.12937 0.56416 0.18057 1.00000
  O6 O 0.94844 0.69119 0.96958 1.00000
  O7 O 0.29317 0.26106 0.71337 1.00000
  O8 O 0.70524 0.75764 0.36436 1.00000
  O9 O 0.77738 0.18257 0.53252 1.00000
  O10 O 0.40612 0.91899 0.54116 1.00000
  O11 O 0.82486 0.39518 0.25274 1.00000
  O12 O 0.18313 0.45172 0.48372 1.00000
  O13 O 0.21794 0.85215 0.83707 1.00000
  O14 O 0.95279 0.08470 0.12607 1.00000
  O15 O 0.27892 0.26883 0.08282 1.00000
  O16 O 0.69342 0.80076 0.74961 1.00000

Get direct link