Cs2Mg(H2N)4

Alexandria ALEX

Alex-ID: agm006697752 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2Mg(H2N)4

Alex-ID

agm006697752

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

455.97

Å³

Cell a

7.7559

Cell b

7.6916

Cell c

9.0461

α angle

85.47

β angle

108.78

γ angle

116.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Mg(H2N)4

4.00 · 13.3%

2.00 · 6.7%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6211

eV/atom

Corrected total energy

-140.7024

Raw total energy

-140.7024

Electronic Structure

Indirect band gap

2.1586

Direct band gap

2.1586

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D8_49_spg2

Decomposition

Cs2Mg(H2N)4

Computed at

2024-08-26 09:55:49.307331

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: agm006697752).

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 agm006697752
data_agm006697752
_cell_length_a     7.75590
_cell_length_b     7.69158
_cell_length_c     9.04607
_cell_angle_alpha  85.47252
_cell_angle_beta   108.77708
_cell_angle_gamma  116.48524
_cell_volume       455.96994
_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 0.49944 0.75451 0.85893 1.00000
  Cs2 Cs 0.50056 0.24549 0.14107 1.00000
  Cs3 Cs 0.39207 0.67549 0.30356 1.00000
  Cs4 Cs 0.60793 0.32451 0.69644 1.00000
  Mg1 Mg 0.92402 0.79466 0.25335 1.00000
  Mg2 Mg 0.07598 0.20534 0.74665 1.00000
  H1 H 0.16762 0.91957 0.87442 1.00000
  H2 H 0.83238 0.08043 0.12558 1.00000
  H3 H 0.17688 0.94492 0.69877 1.00000
  H4 H 0.82312 0.05508 0.30123 1.00000
  H5 H 0.91073 0.52903 0.06534 1.00000
  H6 H 0.08927 0.47097 0.93466 1.00000
  H7 H 0.93079 0.72190 0.97496 1.00000
  H8 H 0.06921 0.27810 0.02504 1.00000
  H9 H 0.85336 0.68870 0.50944 1.00000
  H10 H 0.14664 0.31130 0.49056 1.00000
  H11 H 0.85447 0.50299 0.44165 1.00000
  H12 H 0.14553 0.49701 0.55835 1.00000
  H13 H 0.76367 0.89500 0.61940 1.00000
  H14 H 0.23633 0.10500 0.38060 1.00000
  H15 H 0.29717 0.94027 0.46738 1.00000
  H16 H 0.70283 0.05973 0.53262 1.00000
  N1 N 0.77359 0.97502 0.19702 1.00000
  N2 N 0.22641 0.02498 0.80298 1.00000
  N3 N 0.85641 0.63154 0.04752 1.00000
  N4 N 0.14359 0.36846 0.95248 1.00000
  N5 N 0.79230 0.59921 0.40843 1.00000
  N6 N 0.20770 0.40079 0.59157 1.00000
  N7 N 0.23835 0.97715 0.35732 1.00000
  N8 N 0.76165 0.02285 0.64268 1.00000

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