Cs2Ag2Ge(PSe3)3

Alexandria ALEX

Alex-ID: agm010750294 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs2Ag2Ge(PSe3)3

Alex-ID

agm010750294

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

2,127.56

Å³

Cell a

7.8203

Cell b

11.9214

Cell c

23.0808

α angle

98.61

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Ag2Ge(PSe3)3

8.00 · 11.8%

4.00 · 5.9%

12.00 · 17.6%

36.00 · 52.9%

Energy & Stability

Energy above hull

0.0086

eV/atom

Formation energy

-0.4167

eV/atom

Corrected total energy

-267.0451

Raw total energy

-267.0451

Electronic Structure

Indirect band gap

1.3733

Direct band gap

1.5077

DOS at Fermi level

-0.0028

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E9_8_spg14

Decomposition

GeSe2 CsAgPSe3 PSe

Computed at

2025-02-04 02:07:42

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: agm010750294).

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 agm010750294
data_agm010750294
_cell_length_a     7.82029
_cell_length_b     11.92141
_cell_length_c     23.08077
_cell_angle_alpha  98.60737
_cell_angle_beta   89.99952
_cell_angle_gamma  90.00068
_cell_volume       2127.56033
_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 0.06004 0.75905 0.82817 1.00000
  Cs2 Cs 0.43997 0.25908 0.32816 1.00000
  Cs3 Cs 0.93996 0.24095 0.17183 1.00000
  Cs4 Cs 0.56003 0.74092 0.67184 1.00000
  Cs5 Cs 0.95347 0.24681 0.49478 1.00000
  Cs6 Cs 0.54657 0.74679 0.99479 1.00000
  Cs7 Cs 0.04653 0.75319 0.50522 1.00000
  Cs8 Cs 0.45343 0.25321 0.00521 1.00000
  Ag1 Ag 0.80023 0.20042 0.77445 1.00000
  Ag2 Ag 0.69980 0.70044 0.27445 1.00000
  Ag3 Ag 0.19977 0.79958 0.22555 1.00000
  Ag4 Ag 0.30020 0.29956 0.72555 1.00000
  Ag5 Ag 0.42470 0.09270 0.64791 1.00000
  Ag6 Ag 0.07524 0.59272 0.14791 1.00000
  Ag7 Ag 0.57530 0.90730 0.35209 1.00000
  Ag8 Ag 0.92476 0.40728 0.85209 1.00000
  Ge1 Ge 0.45750 0.30461 0.61366 1.00000
  Ge2 Ge 0.04250 0.80462 0.11368 1.00000
  Ge3 Ge 0.54250 0.69539 0.38634 1.00000
  Ge4 Ge 0.95750 0.19538 0.88632 1.00000
  P1 P 0.13012 0.53238 0.66653 1.00000
  P2 P 0.36987 0.03239 0.16654 1.00000
  P3 P 0.86988 0.46762 0.33347 1.00000
  P4 P 0.63013 0.96761 0.83346 1.00000
  P5 P 0.89274 0.42562 0.68546 1.00000
  P6 P 0.60722 0.92565 0.18548 1.00000
  P7 P 0.10726 0.57438 0.31454 1.00000
  P8 P 0.39278 0.07435 0.81452 1.00000
  P9 P 0.61827 0.94571 0.50702 1.00000
  P10 P 0.88172 0.44571 0.00702 1.00000
  P11 P 0.38173 0.05429 0.49298 1.00000
  P12 P 0.11828 0.55429 0.99298 1.00000
  Se1 Se 0.04552 0.70219 0.65936 1.00000
  Se2 Se 0.45448 0.20219 0.15935 1.00000
  Se3 Se 0.95448 0.29781 0.34064 1.00000
  Se4 Se 0.54552 0.79781 0.84065 1.00000
  Se5 Se 0.24495 0.44486 0.58100 1.00000
  Se6 Se 0.25506 0.94485 0.08100 1.00000
  Se7 Se 0.75505 0.55514 0.41900 1.00000
  Se8 Se 0.74494 0.05515 0.91900 1.00000
  Se9 Se 0.81317 0.97718 0.76263 1.00000
  Se10 Se 0.68685 0.47722 0.26263 1.00000
  Se11 Se 0.18683 0.02282 0.23737 1.00000
  Se12 Se 0.31315 0.52278 0.73737 1.00000
  Se13 Se 0.28247 0.99335 0.73169 1.00000
  Se14 Se 0.21757 0.49340 0.23170 1.00000
  Se15 Se 0.71753 0.00665 0.26831 1.00000
  Se16 Se 0.78243 0.50660 0.76830 1.00000
  Se17 Se 0.98271 0.24819 0.68444 1.00000
  Se18 Se 0.51728 0.74819 0.18445 1.00000
  Se19 Se 0.01729 0.75181 0.31556 1.00000
  Se20 Se 0.48272 0.25181 0.81555 1.00000
  Se21 Se 0.71623 0.44242 0.60936 1.00000
  Se22 Se 0.78379 0.94243 0.10937 1.00000
  Se23 Se 0.28377 0.55758 0.39064 1.00000
  Se24 Se 0.21621 0.05757 0.89063 1.00000
  Se25 Se 0.71244 0.99960 0.59608 1.00000
  Se26 Se 0.78753 0.49960 0.09608 1.00000
  Se27 Se 0.28756 0.00040 0.40392 1.00000
  Se28 Se 0.21247 0.50040 0.90392 1.00000
  Se29 Se 0.19438 0.04004 0.56150 1.00000
  Se30 Se 0.30561 0.54004 0.06150 1.00000
  Se31 Se 0.80562 0.95996 0.43850 1.00000
  Se32 Se 0.69439 0.45996 0.93850 1.00000
  Se33 Se 0.48318 0.23514 0.50152 1.00000
  Se34 Se 0.01680 0.73513 0.00153 1.00000
  Se35 Se 0.51682 0.76486 0.49848 1.00000
  Se36 Se 0.98320 0.26487 0.99847 1.00000

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