Cs5Rb2TiP4
Alexandria ALEXAlex-ID: agm020076829 · Space group: Pnma (#62)
Basic Information
Formula
Cs5Rb2TiP4
Alex-ID
agm020076829
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,917.65
ų
Cell a
8.8440
Å
Cell b
10.7447
Å
Cell c
20.1803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb2TiP4
Cs
20.00 · 41.7%
Rb
8.00 · 16.7%
Ti
4.00 · 8.3%
P
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0633
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-159.3335
eV
Raw total energy
-159.3335
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
44.2471
Total magnetisation
3.7927
μB
Additional Information
Prototype ID
AB2C4D5_8_spg62
Decomposition
Cs5P4 Cs2TiP2 Cs Rb
Computed at
2024-11-01 03:58:55.272886
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: agm020076829).
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 agm020076829
data_agm020076829
_cell_length_a 8.84402
_cell_length_b 10.74467
_cell_length_c 20.18030
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1917.65495
_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 0.92186 0.25000 0.49365 1.00000
Cs2 Cs 0.07814 0.75000 0.50635 1.00000
Cs3 Cs 0.42186 0.75000 0.00635 1.00000
Cs4 Cs 0.57814 0.25000 0.99365 1.00000
Cs5 Cs 0.22839 0.04007 0.41300 1.00000
Cs6 Cs 0.77161 0.95993 0.58700 1.00000
Cs7 Cs 0.72839 0.95993 0.08700 1.00000
Cs8 Cs 0.77161 0.54007 0.58700 1.00000
Cs9 Cs 0.27161 0.04007 0.91300 1.00000
Cs10 Cs 0.22839 0.45993 0.41300 1.00000
Cs11 Cs 0.27161 0.45993 0.91300 1.00000
Cs12 Cs 0.72839 0.54007 0.08700 1.00000
Cs13 Cs 0.03015 0.04872 0.23850 1.00000
Cs14 Cs 0.96985 0.95128 0.76150 1.00000
Cs15 Cs 0.53015 0.95128 0.26150 1.00000
Cs16 Cs 0.96985 0.54872 0.76150 1.00000
Cs17 Cs 0.46985 0.04872 0.73850 1.00000
Cs18 Cs 0.03015 0.45128 0.23850 1.00000
Cs19 Cs 0.46985 0.45128 0.73850 1.00000
Cs20 Cs 0.53015 0.54872 0.26150 1.00000
Rb1 Rb 0.69957 0.25000 0.33183 1.00000
Rb2 Rb 0.30043 0.75000 0.66817 1.00000
Rb3 Rb 0.19957 0.75000 0.16817 1.00000
Rb4 Rb 0.80043 0.25000 0.83183 1.00000
Rb5 Rb 0.05814 0.25000 0.07375 1.00000
Rb6 Rb 0.94186 0.75000 0.92625 1.00000
Rb7 Rb 0.55814 0.75000 0.42625 1.00000
Rb8 Rb 0.44186 0.25000 0.57375 1.00000
Ti1 Ti 0.42847 0.25000 0.16305 1.00000
Ti2 Ti 0.57153 0.75000 0.83695 1.00000
Ti3 Ti 0.92847 0.75000 0.33695 1.00000
Ti4 Ti 0.07153 0.25000 0.66305 1.00000
P1 P 0.70448 0.25000 0.16193 1.00000
P2 P 0.29552 0.75000 0.83807 1.00000
P3 P 0.20448 0.75000 0.33807 1.00000
P4 P 0.79552 0.25000 0.66193 1.00000
P5 P 0.34079 0.25000 0.27678 1.00000
P6 P 0.65921 0.75000 0.72322 1.00000
P7 P 0.84079 0.75000 0.22322 1.00000
P8 P 0.15921 0.25000 0.77678 1.00000
P9 P 0.34364 0.05897 0.10652 1.00000
P10 P 0.65636 0.94103 0.89348 1.00000
P11 P 0.84364 0.94103 0.39348 1.00000
P12 P 0.65636 0.55897 0.89348 1.00000
P13 P 0.15636 0.05897 0.60652 1.00000
P14 P 0.34364 0.44103 0.10652 1.00000
P15 P 0.15636 0.44103 0.60652 1.00000
P16 P 0.84364 0.55897 0.39348 1.00000
