Ga3As7(Se4Cl7)2

Alexandria ALEX

Alex-ID: agm008789727 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ga3As7(Se4Cl7)2

Alex-ID

agm008789727

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

2,067.65

Å³

Cell a

9.1935

Cell b

12.8191

Cell c

17.5595

α angle

90.01

β angle

87.63

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga3As7(Se4Cl7)2

6.00 · 9.4%

14.00 · 21.9%

16.00 · 25.0%

28.00 · 43.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8966

eV/atom

Corrected total energy

-231.6094

Raw total energy

-231.6094

Electronic Structure

Indirect band gap

1.9729

Direct band gap

1.9807

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B7C8D14_0_spg4

Decomposition

Ga3As7(Se4Cl7)2

Computed at

2025-03-11 10:00:47

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: agm008789727).

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 agm008789727
data_agm008789727
_cell_length_a     9.19350
_cell_length_b     12.81911
_cell_length_c     17.55946
_cell_angle_alpha  90.01018
_cell_angle_beta   87.62764
_cell_angle_gamma  90.00523
_cell_volume       2067.65272
_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
  Ga1 Ga 0.27358 0.90582 0.03007 1.00000
  Ga2 Ga 0.72588 0.40577 0.97005 1.00000
  Ga3 Ga 0.22979 0.39678 0.25307 1.00000
  Ga4 Ga 0.76994 0.89671 0.74699 1.00000
  Ga5 Ga 0.27079 0.80995 0.47045 1.00000
  Ga6 Ga 0.73041 0.30991 0.52982 1.00000
  As1 As 0.73360 0.86523 0.24608 1.00000
  As2 As 0.26628 0.36501 0.75373 1.00000
  As3 As 0.94167 0.08309 0.17409 1.00000
  As4 As 0.05818 0.58284 0.82564 1.00000
  As5 As 0.56995 0.11885 0.18554 1.00000
  As6 As 0.42990 0.61858 0.81444 1.00000
  As7 As 0.74619 0.09810 0.37128 1.00000
  As8 As 0.25415 0.59778 0.62856 1.00000
  As9 As 0.58724 0.61192 0.30813 1.00000
  As10 As 0.41259 0.11155 0.69185 1.00000
  As11 As 0.96383 0.64746 0.29540 1.00000
  As12 As 0.03612 0.14720 0.70439 1.00000
  As13 As 0.75543 0.63652 0.11520 1.00000
  As14 As 0.24415 0.13638 0.88468 1.00000
  Se1 Se 0.93898 0.98129 0.29847 1.00000
  Se2 Se 0.06110 0.48104 0.70120 1.00000
  Se3 Se 0.78292 0.22544 0.21400 1.00000
  Se4 Se 0.21700 0.72518 0.78586 1.00000
  Se5 Se 0.73336 0.98794 0.11908 1.00000
  Se6 Se 0.26631 0.48774 0.88080 1.00000
  Se7 Se 0.53369 0.02637 0.30805 1.00000
  Se8 Se 0.46642 0.52599 0.69197 1.00000
  Se9 Se 0.75987 0.73815 0.36776 1.00000
  Se10 Se 0.24026 0.23786 0.63210 1.00000
  Se11 Se 0.79858 0.50806 0.26473 1.00000
  Se12 Se 0.20118 0.00777 0.73520 1.00000
  Se13 Se 0.93953 0.76169 0.17689 1.00000
  Se14 Se 0.06024 0.26152 0.82288 1.00000
  Se15 Se 0.54452 0.70991 0.18819 1.00000
  Se16 Se 0.45517 0.20971 0.81177 1.00000
  Cl1 Cl 0.73153 0.73701 0.01362 1.00000
  Cl2 Cl 0.26788 0.23697 0.98626 1.00000
  Cl3 Cl 0.72048 0.98623 0.46680 1.00000
  Cl4 Cl 0.27992 0.48591 0.53303 1.00000
  Cl5 Cl 0.27962 0.73672 0.01901 1.00000
  Cl6 Cl 0.71971 0.23668 0.98117 1.00000
  Cl7 Cl 0.44035 0.98096 0.95309 1.00000
  Cl8 Cl 0.55915 0.48094 0.04706 1.00000
  Cl9 Cl 0.05939 0.96984 0.00157 1.00000
  Cl10 Cl 0.94010 0.46983 0.99847 1.00000
  Cl11 Cl 0.31503 0.95064 0.14976 1.00000
  Cl12 Cl 0.68438 0.45042 0.85034 1.00000
  Cl13 Cl 0.47111 0.39469 0.25845 1.00000
  Cl14 Cl 0.52856 0.89458 0.74205 1.00000
  Cl15 Cl 0.12072 0.41724 0.36385 1.00000
  Cl16 Cl 0.87838 0.91707 0.63605 1.00000
  Cl17 Cl 0.17889 0.24515 0.19998 1.00000
  Cl18 Cl 0.82112 0.74517 0.80007 1.00000
  Cl19 Cl 0.16422 0.52944 0.18046 1.00000
  Cl20 Cl 0.83585 0.02949 0.81945 1.00000
  Cl21 Cl 0.33130 0.77322 0.34867 1.00000
  Cl22 Cl 0.66946 0.27268 0.65145 1.00000
  Cl23 Cl 0.25357 0.97812 0.48387 1.00000
  Cl24 Cl 0.74840 0.47812 0.51691 1.00000
  Cl25 Cl 0.44354 0.74576 0.54260 1.00000
  Cl26 Cl 0.55759 0.24644 0.45736 1.00000
  Cl27 Cl 0.06674 0.72698 0.49975 1.00000
  Cl28 Cl 0.93422 0.22669 0.50042 1.00000

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