PrErAs2(SeCl)4

Alexandria ALEX

Alex-ID: agm010303686 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

PrErAs2(SeCl)4

Alex-ID

agm010303686

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,478.78

Å³

Cell a

10.3476

Cell b

7.8926

Cell c

18.5513

α angle

77.43

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PrErAs2(SeCl)4

4.00 · 8.3%

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.0530

eV/atom

Formation energy

-1.4828

eV/atom

Corrected total energy

-221.6680

Raw total energy

-221.6680

Electronic Structure

Indirect band gap

1.3797

Direct band gap

1.3797

DOS at Fermi level

-0.0004

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4E4_0_spg14

Decomposition

PrCl3 Pr8Se15 As2Se3 ErCl3 As

Computed at

2024-06-24 11:44:53.051285

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: agm010303686).

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 agm010303686
data_agm010303686
_cell_length_a     10.34761
_cell_length_b     7.89257
_cell_length_c     18.55134
_cell_angle_alpha  77.43415
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1478.78316
_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
  Pr1 Pr 0.84704 0.87351 0.23582 1.00000
  Pr2 Pr 0.34704 0.12649 0.26418 1.00000
  Pr3 Pr 0.15296 0.12649 0.76418 1.00000
  Pr4 Pr 0.65296 0.87351 0.73582 1.00000
  Er1 Er 0.84674 0.39558 0.22393 1.00000
  Er2 Er 0.34674 0.60442 0.27607 1.00000
  Er3 Er 0.15326 0.60442 0.77607 1.00000
  Er4 Er 0.65326 0.39558 0.72393 1.00000
  As1 As 0.99542 0.22650 0.04791 1.00000
  As2 As 0.49542 0.77350 0.45209 1.00000
  As3 As 0.00458 0.77350 0.95209 1.00000
  As4 As 0.50458 0.22650 0.54791 1.00000
  As5 As 0.16248 0.77715 0.44526 1.00000
  As6 As 0.66248 0.22285 0.05474 1.00000
  As7 As 0.83752 0.22285 0.55474 1.00000
  As8 As 0.33752 0.77715 0.94526 1.00000
  Se1 Se 0.14295 0.83536 0.31312 1.00000
  Se2 Se 0.64295 0.16464 0.18688 1.00000
  Se3 Se 0.85705 0.16464 0.68688 1.00000
  Se4 Se 0.35705 0.83536 0.81312 1.00000
  Se5 Se 0.32753 0.54820 0.45205 1.00000
  Se6 Se 0.82753 0.45180 0.04795 1.00000
  Se7 Se 0.67247 0.45180 0.54795 1.00000
  Se8 Se 0.17247 0.54820 0.95205 1.00000
  Se9 Se 0.32706 0.00162 0.44801 1.00000
  Se10 Se 0.82706 0.99838 0.05199 1.00000
  Se11 Se 0.67294 0.99838 0.55199 1.00000
  Se12 Se 0.17294 0.00162 0.94801 1.00000
  Se13 Se 0.04287 0.16911 0.17763 1.00000
  Se14 Se 0.54287 0.83089 0.32237 1.00000
  Se15 Se 0.95713 0.83089 0.82237 1.00000
  Se16 Se 0.45713 0.16911 0.67763 1.00000
  Cl1 Cl 0.85130 0.54970 0.33737 1.00000
  Cl2 Cl 0.35130 0.45030 0.16263 1.00000
  Cl3 Cl 0.14870 0.45030 0.66263 1.00000
  Cl4 Cl 0.64870 0.54970 0.83737 1.00000
  Cl5 Cl 0.50771 0.34476 0.33126 1.00000
  Cl6 Cl 0.00771 0.65524 0.16874 1.00000
  Cl7 Cl 0.49229 0.65524 0.66874 1.00000
  Cl8 Cl 0.99229 0.34476 0.83126 1.00000
  Cl9 Cl 0.84863 0.10919 0.33311 1.00000
  Cl10 Cl 0.34863 0.89081 0.16689 1.00000
  Cl11 Cl 0.15137 0.89081 0.66689 1.00000
  Cl12 Cl 0.65137 0.10919 0.83311 1.00000
  Cl13 Cl 0.67566 0.64951 0.17865 1.00000
  Cl14 Cl 0.17566 0.35049 0.32135 1.00000
  Cl15 Cl 0.32434 0.35049 0.82135 1.00000
  Cl16 Cl 0.82434 0.64951 0.67865 1.00000

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