LaPrAs2(SeCl)4
Alexandria ALEXAlex-ID: agm010305697 · Space group: P2_1/c (#14)
Basic Information
Formula
LaPrAs2(SeCl)4
Alex-ID
agm010305697
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,498.49
ų
Cell a
8.3300
Å
Cell b
9.9351
Å
Cell c
18.5811
Å
α angle
90.00
°
β angle
102.98
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaPrAs2(SeCl)4
La
4.00 · 8.3%
Pr
4.00 · 8.3%
As
8.00 · 16.7%
Se
16.00 · 33.3%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0415
eV/atom
Formation energy
-1.5338
eV/atom
Corrected total energy
-225.5744
eV
Raw total energy
-225.5744
eV
Electronic Structure
Indirect band gap
1.5580
eV
Direct band gap
1.5641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
Pr8Se15 LaCl3 As2Se3 PrCl3 As
Computed at
2025-03-11 08:09:30
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: agm010305697).
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 agm010305697
data_agm010305697
_cell_length_a 8.32998
_cell_length_b 9.93509
_cell_length_c 18.58112
_cell_angle_alpha 90.00000
_cell_angle_beta 102.97603
_cell_angle_gamma 90.00000
_cell_volume 1498.48921
_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
La1 La 0.11350 0.11226 0.23797 1.00000
La2 La 0.88650 0.61226 0.26203 1.00000
La3 La 0.88650 0.88774 0.76203 1.00000
La4 La 0.11350 0.38774 0.73797 1.00000
Pr1 Pr 0.62987 0.13462 0.24197 1.00000
Pr2 Pr 0.37013 0.63462 0.25803 1.00000
Pr3 Pr 0.37013 0.86538 0.75803 1.00000
Pr4 Pr 0.62987 0.36538 0.74197 1.00000
As1 As 0.27831 0.98759 0.04695 1.00000
As2 As 0.72169 0.48759 0.45305 1.00000
As3 As 0.72169 0.01241 0.95305 1.00000
As4 As 0.27831 0.51241 0.54695 1.00000
As5 As 0.72545 0.83151 0.43825 1.00000
As6 As 0.27455 0.33151 0.06175 1.00000
As7 As 0.27455 0.16849 0.56175 1.00000
As8 As 0.72545 0.66849 0.93825 1.00000
Se1 Se 0.65892 0.83589 0.30585 1.00000
Se2 Se 0.34108 0.33589 0.19415 1.00000
Se3 Se 0.34108 0.16411 0.69415 1.00000
Se4 Se 0.65892 0.66411 0.80585 1.00000
Se5 Se 0.93995 0.65658 0.44830 1.00000
Se6 Se 0.06005 0.15658 0.05170 1.00000
Se7 Se 0.06005 0.34342 0.55170 1.00000
Se8 Se 0.93995 0.84342 0.94830 1.00000
Se9 Se 0.50987 0.66610 0.44730 1.00000
Se10 Se 0.49013 0.16610 0.05270 1.00000
Se11 Se 0.49013 0.33390 0.55270 1.00000
Se12 Se 0.50987 0.83390 0.94730 1.00000
Se13 Se 0.35277 0.93031 0.17583 1.00000
Se14 Se 0.64723 0.43031 0.32417 1.00000
Se15 Se 0.64723 0.06969 0.82417 1.00000
Se16 Se 0.35277 0.56969 0.67583 1.00000
Cl1 Cl 0.93189 0.12301 0.34952 1.00000
Cl2 Cl 0.06811 0.62301 0.15048 1.00000
Cl3 Cl 0.06811 0.87699 0.65048 1.00000
Cl4 Cl 0.93189 0.37699 0.84952 1.00000
Cl5 Cl 0.17415 0.47168 0.33389 1.00000
Cl6 Cl 0.82585 0.97168 0.16611 1.00000
Cl7 Cl 0.82585 0.52832 0.66611 1.00000
Cl8 Cl 0.17415 0.02832 0.83389 1.00000
Cl9 Cl 0.41641 0.11995 0.34443 1.00000
Cl10 Cl 0.58359 0.61995 0.15557 1.00000
Cl11 Cl 0.58359 0.88005 0.65557 1.00000
Cl12 Cl 0.41641 0.38005 0.84443 1.00000
Cl13 Cl 0.85420 0.31840 0.18989 1.00000
Cl14 Cl 0.14580 0.81840 0.31011 1.00000
Cl15 Cl 0.14580 0.68160 0.81011 1.00000
Cl16 Cl 0.85420 0.18160 0.68989 1.00000
