K5Rb2TiAs4
Alexandria ALEXAlex-ID: agm020053376 · Space group: Pnma (#62)
Basic Information
Formula
K5Rb2TiAs4
Alex-ID
agm020053376
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,695.99
ų
Cell a
8.6314
Å
Cell b
10.4067
Å
Cell c
18.8811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5Rb2TiAs4
K
20.00 · 41.7%
Rb
8.00 · 16.7%
Ti
4.00 · 8.3%
As
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0430
eV/atom
Formation energy
-0.4485
eV/atom
Corrected total energy
-157.2826
eV
Raw total energy
-157.2826
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
46.3511
Total magnetisation
4.3622
μB
Additional Information
Prototype ID
AB2C4D5_8_spg62
Decomposition
Rb5As4 Rb3As K5TiAs3
Computed at
2024-09-04 18:38:59.560478
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: agm020053376).
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 agm020053376
data_agm020053376
_cell_length_a 8.63144
_cell_length_b 10.40667
_cell_length_c 18.88114
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1695.98962
_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
K1 K 0.44232 0.25000 0.49467 1.00000
K2 K 0.55768 0.75000 0.50533 1.00000
K3 K 0.94232 0.75000 0.00533 1.00000
K4 K 0.05768 0.25000 0.99467 1.00000
K5 K 0.70346 0.03288 0.41229 1.00000
K6 K 0.29654 0.96712 0.58771 1.00000
K7 K 0.20346 0.96712 0.08771 1.00000
K8 K 0.29654 0.53288 0.58771 1.00000
K9 K 0.79654 0.03288 0.91229 1.00000
K10 K 0.70346 0.46712 0.41229 1.00000
K11 K 0.79654 0.46712 0.91229 1.00000
K12 K 0.20346 0.53288 0.08771 1.00000
K13 K 0.51360 0.04608 0.23776 1.00000
K14 K 0.48640 0.95392 0.76224 1.00000
K15 K 0.01360 0.95392 0.26224 1.00000
K16 K 0.48640 0.54608 0.76224 1.00000
K17 K 0.98640 0.04608 0.73776 1.00000
K18 K 0.51360 0.45392 0.23776 1.00000
K19 K 0.98640 0.45392 0.73776 1.00000
K20 K 0.01360 0.54608 0.26224 1.00000
Rb1 Rb 0.18374 0.25000 0.34224 1.00000
Rb2 Rb 0.81626 0.75000 0.65776 1.00000
Rb3 Rb 0.68374 0.75000 0.15776 1.00000
Rb4 Rb 0.31626 0.25000 0.84224 1.00000
Rb5 Rb 0.52681 0.25000 0.04973 1.00000
Rb6 Rb 0.47319 0.75000 0.95027 1.00000
Rb7 Rb 0.02681 0.75000 0.45027 1.00000
Rb8 Rb 0.97319 0.25000 0.54973 1.00000
Ti1 Ti 0.90402 0.25000 0.16288 1.00000
Ti2 Ti 0.09598 0.75000 0.83712 1.00000
Ti3 Ti 0.40402 0.75000 0.33712 1.00000
Ti4 Ti 0.59598 0.25000 0.66288 1.00000
As1 As 0.19629 0.25000 0.16329 1.00000
As2 As 0.80371 0.75000 0.83671 1.00000
As3 As 0.69629 0.75000 0.33671 1.00000
As4 As 0.30371 0.25000 0.66329 1.00000
As5 As 0.80455 0.25000 0.28800 1.00000
As6 As 0.19545 0.75000 0.71200 1.00000
As7 As 0.30455 0.75000 0.21200 1.00000
As8 As 0.69545 0.25000 0.78800 1.00000
As9 As 0.82108 0.04749 0.09734 1.00000
As10 As 0.17892 0.95251 0.90266 1.00000
As11 As 0.32108 0.95251 0.40266 1.00000
As12 As 0.17892 0.54749 0.90266 1.00000
As13 As 0.67892 0.04749 0.59734 1.00000
As14 As 0.82108 0.45251 0.09734 1.00000
As15 As 0.67892 0.45251 0.59734 1.00000
As16 As 0.32108 0.54749 0.40266 1.00000
