Cs4Ga4Ge19
Alexandria ALEXAlex-ID: agm008090844 · Space group: P1 (#1)
Basic Information
Formula
Cs4Ga4Ge19
Alex-ID
agm008090844
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,338.03
ų
Cell a
11.0228
Å
Cell b
11.0225
Å
Cell c
11.0127
Å
α angle
89.97
°
β angle
90.08
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ga4Ge19
Cs
8.00 · 14.8%
Ga
8.00 · 14.8%
Ge
38.00 · 70.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-216.1729
eV
Raw total energy
-216.1729
eV
Electronic Structure
Indirect band gap
0.8809
eV
Direct band gap
0.8809
eV
DOS at Fermi level
-0.2125
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B4C19_4_spg1
Decomposition
Cs4Ga4Ge19
Computed at
2024-10-12 13:57:18.662533
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: agm008090844).
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 agm008090844
data_agm008090844
_cell_length_a 11.02277
_cell_length_b 11.02251
_cell_length_c 11.01272
_cell_angle_alpha 89.96615
_cell_angle_beta 90.07631
_cell_angle_gamma 89.99039
_cell_volume 1338.02974
_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 0.00178 0.00249 0.00049 1.00000
Cs2 Cs 0.00075 0.49729 0.75049 1.00000
Cs3 Cs 0.00031 0.49781 0.24968 1.00000
Cs4 Cs 0.49824 0.74987 0.99939 1.00000
Cs5 Cs 0.49977 0.25030 0.00076 1.00000
Cs6 Cs 0.24901 0.00308 0.49963 1.00000
Cs7 Cs 0.75136 0.00099 0.49904 1.00000
Cs8 Cs 0.49994 0.49871 0.50105 1.00000
Ga1 Ga 0.49795 0.99940 0.24968 1.00000
Ga2 Ga 0.74950 0.49777 0.99805 1.00000
Ga3 Ga 0.99703 0.74929 0.49710 1.00000
Ga4 Ga 0.30477 0.00128 0.88033 1.00000
Ga5 Ga 0.11992 0.30571 0.00099 1.00000
Ga6 Ga 0.00116 0.11928 0.30576 1.00000
Ga7 Ga 0.80570 0.38090 0.50001 1.00000
Ga8 Ga 0.38105 0.50080 0.80747 1.00000
Ge1 Ge 0.49874 0.99959 0.75065 1.00000
Ge2 Ge 0.24911 0.49918 0.99924 1.00000
Ge3 Ge 0.99791 0.25012 0.49827 1.00000
Ge4 Ge 0.18487 0.81772 0.81280 1.00000
Ge5 Ge 0.18518 0.18281 0.18466 1.00000
Ge6 Ge 0.81434 0.18748 0.81763 1.00000
Ge7 Ge 0.81718 0.81559 0.18391 1.00000
Ge8 Ge 0.31620 0.31198 0.31479 1.00000
Ge9 Ge 0.31336 0.68302 0.68524 1.00000
Ge10 Ge 0.68546 0.31824 0.68569 1.00000
Ge11 Ge 0.68435 0.68372 0.31657 1.00000
Ge12 Ge 0.81427 0.18398 0.18340 1.00000
Ge13 Ge 0.81799 0.81446 0.81458 1.00000
Ge14 Ge 0.18439 0.81829 0.18595 1.00000
Ge15 Ge 0.18527 0.18592 0.81566 1.00000
Ge16 Ge 0.68576 0.68189 0.68451 1.00000
Ge17 Ge 0.68443 0.31640 0.31406 1.00000
Ge18 Ge 0.31439 0.68502 0.31761 1.00000
Ge19 Ge 0.31549 0.31486 0.68713 1.00000
Ge20 Ge 0.30919 0.00120 0.11798 1.00000
Ge21 Ge 0.69541 0.99931 0.87872 1.00000
Ge22 Ge 0.69133 0.99986 0.11902 1.00000
Ge23 Ge 0.12152 0.69535 0.99924 1.00000
Ge24 Ge 0.88162 0.69088 0.00026 1.00000
Ge25 Ge 0.88188 0.30868 0.00189 1.00000
Ge26 Ge 0.00040 0.88107 0.69000 1.00000
Ge27 Ge 0.00095 0.12268 0.69459 1.00000
Ge28 Ge 0.00000 0.88274 0.30884 1.00000
Ge29 Ge 0.19504 0.37703 0.50076 1.00000
Ge30 Ge 0.19071 0.61875 0.50076 1.00000
Ge31 Ge 0.80854 0.61693 0.50014 1.00000
Ge32 Ge 0.37846 0.50073 0.19473 1.00000
Ge33 Ge 0.61794 0.50021 0.19111 1.00000
Ge34 Ge 0.61640 0.49977 0.80981 1.00000
Ge35 Ge 0.50240 0.19214 0.37956 1.00000
Ge36 Ge 0.50135 0.19482 0.62003 1.00000
Ge37 Ge 0.50043 0.80771 0.38082 1.00000
Ge38 Ge 0.49951 0.80492 0.61948 1.00000
