PmPa2S5

Alexandria ALEX

Alex-ID: agm005896383 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

PmPa2S5

Alex-ID

agm005896383

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

700.01

Å³

Cell a

7.3902

Cell b

7.8460

Cell c

12.0726

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PmPa2S5

4.00 · 12.5%

8.00 · 25.0%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0598

eV/atom

Formation energy

-2.1448

eV/atom

Corrected total energy

-246.1751

Raw total energy

-232.9059

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

32.4165

Total magnetisation

9.3050

μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

Pm2PaS5 Pa2S3 PaS2

Computed at

2023-09-05 11:38:01

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: agm005896383).

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 agm005896383
data_agm005896383
_cell_length_a     7.39021
_cell_length_b     7.84598
_cell_length_c     12.07258
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       700.01016
_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
  Pm1 Pm 0.41820 0.25000 0.50372 1.00000
  Pm2 Pm 0.58180 0.75000 0.49628 1.00000
  Pm3 Pm 0.91820 0.75000 0.99628 1.00000
  Pm4 Pm 0.08180 0.25000 0.00372 1.00000
  Pa1 Pa 0.48859 0.49995 0.81939 1.00000
  Pa2 Pa 0.51141 0.50005 0.18061 1.00000
  Pa3 Pa 0.98859 0.50005 0.68061 1.00000
  Pa4 Pa 0.51141 0.99995 0.18061 1.00000
  Pa5 Pa 0.01141 0.49995 0.31939 1.00000
  Pa6 Pa 0.48859 0.00005 0.81939 1.00000
  Pa7 Pa 0.01141 0.00005 0.31939 1.00000
  Pa8 Pa 0.98859 0.99995 0.68061 1.00000
  S1 S 0.02847 0.25000 0.50047 1.00000
  S2 S 0.97153 0.75000 0.49953 1.00000
  S3 S 0.52847 0.75000 0.99953 1.00000
  S4 S 0.47153 0.25000 0.00047 1.00000
  S5 S 0.33768 0.95671 0.61010 1.00000
  S6 S 0.66232 0.04329 0.38990 1.00000
  S7 S 0.83769 0.04329 0.88989 1.00000
  S8 S 0.66232 0.45671 0.38990 1.00000
  S9 S 0.16231 0.95671 0.11011 1.00000
  S10 S 0.33768 0.54329 0.61010 1.00000
  S11 S 0.16231 0.54329 0.11011 1.00000
  S12 S 0.83769 0.45671 0.88989 1.00000
  S13 S 0.20843 0.25000 0.78375 1.00000
  S14 S 0.79157 0.75000 0.21625 1.00000
  S15 S 0.70844 0.75000 0.71625 1.00000
  S16 S 0.29156 0.25000 0.28375 1.00000
  S17 S 0.68034 0.25000 0.68552 1.00000
  S18 S 0.31966 0.75000 0.31448 1.00000
  S19 S 0.18034 0.75000 0.81448 1.00000
  S20 S 0.81966 0.25000 0.18552 1.00000

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