Mg3(Mo3Se4)4

Alexandria ALEX

Alex-ID: agm005227846 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mg3(Mo3Se4)4

Alex-ID

agm005227846

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

629.61

Å³

Cell a

13.2567

Cell b

7.1304

Cell c

6.8272

α angle

82.03

β angle

98.93

γ angle

95.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3(Mo3Se4)4

3.00 · 9.7%

12.00 · 38.7%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.4078

eV/atom

Formation energy

-0.2627

eV/atom

Corrected total energy

-198.7491

Raw total energy

-198.7490

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0032

DOS at Fermi level

15.1048

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B12C16_9_spg1

Decomposition

MoSe2 Mo MgSe

Computed at

2024-10-06 04:40:22

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: agm005227846).

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 agm005227846
data_agm005227846
_cell_length_a     13.25674
_cell_length_b     7.13045
_cell_length_c     6.82722
_cell_angle_alpha  82.03268
_cell_angle_beta   98.92520
_cell_angle_gamma  95.44301
_cell_volume       629.60825
_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 0.06342 0.44826 0.87636 1.00000
  Mg2 Mg 0.98037 0.81183 0.08889 1.00000
  Mg3 Mg 0.69222 0.88040 0.06403 1.00000
  Mo1 Mo 0.42503 0.11480 0.48407 1.00000
  Mo2 Mo 0.78947 0.30777 0.60285 1.00000
  Mo3 Mo 0.52870 0.12617 0.19462 1.00000
  Mo4 Mo 0.43909 0.35233 0.79069 1.00000
  Mo5 Mo 0.22925 0.23684 0.44372 1.00000
  Mo6 Mo 0.58439 0.39152 0.49469 1.00000
  Mo7 Mo 0.37013 0.54700 0.39733 1.00000
  Mo8 Mo 0.76194 0.69730 0.60258 1.00000
  Mo9 Mo 0.53557 0.53672 0.13172 1.00000
  Mo10 Mo 0.43058 0.77310 0.71329 1.00000
  Mo11 Mo 0.23759 0.82954 0.45665 1.00000
  Mo12 Mo 0.55531 0.78195 0.43780 1.00000
  Se1 Se 0.70178 0.04533 0.38936 1.00000
  Se2 Se 0.56607 0.10095 0.79508 1.00000
  Se3 Se 0.14637 0.04761 0.16487 1.00000
  Se4 Se 0.07788 0.20344 0.63640 1.00000
  Se5 Se 0.92971 0.32990 0.41346 1.00000
  Se6 Se 0.86336 0.48340 0.89813 1.00000
  Se7 Se 0.36817 0.31338 0.13471 1.00000
  Se8 Se 0.27489 0.53141 0.71355 1.00000
  Se9 Se 0.72721 0.53408 0.28751 1.00000
  Se10 Se 0.60127 0.59755 0.79684 1.00000
  Se11 Se 0.17303 0.55772 0.22402 1.00000
  Se12 Se 0.08418 0.76673 0.64177 1.00000
  Se13 Se 0.91549 0.82619 0.43010 1.00000
  Se14 Se 0.83230 0.97651 0.84122 1.00000
  Se15 Se 0.41886 0.81062 0.12160 1.00000
  Se16 Se 0.29837 0.02863 0.75710 1.00000

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