CsZr3SeI7
Alexandria ALEXAlex-ID: agm021812331 · Space group: P2_1/c (#14)
Basic Information
Formula
CsZr3SeI7
Alex-ID
agm021812331
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,875.37
ų
Cell a
7.9932
Å
Cell b
20.9379
Å
Cell c
11.2840
Å
α angle
90.00
°
β angle
96.76
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsZr3SeI7
Cs
4.00 · 8.3%
Zr
12.00 · 25.0%
Se
4.00 · 8.3%
I
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0482
eV/atom
Formation energy
-1.0690
eV/atom
Corrected total energy
-214.6833
eV
Raw total energy
-214.6833
eV
Electronic Structure
Indirect band gap
0.0192
eV
Direct band gap
0.0192
eV
DOS at Fermi level
21.9985
Total magnetisation
4.5173
μB
Additional Information
Prototype ID
ABC3D7_16_spg14
Decomposition
ZrI3 ZrI2 Cs2ZrI6 ZrSe
Computed at
2025-01-08 19:15:51
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: agm021812331).
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 agm021812331
data_agm021812331
_cell_length_a 7.99322
_cell_length_b 20.93786
_cell_length_c 11.28403
_cell_angle_alpha 90.00000
_cell_angle_beta 96.76030
_cell_angle_gamma 90.00000
_cell_volume 1875.37482
_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 0.73823 0.40629 0.39856 1.00000
Cs2 Cs 0.23823 0.09371 0.39856 1.00000
Cs3 Cs 0.76177 0.90629 0.60144 1.00000
Cs4 Cs 0.26177 0.59371 0.60144 1.00000
Zr1 Zr 0.39462 0.82740 0.06489 1.00000
Zr2 Zr 0.44834 0.67267 0.06466 1.00000
Zr3 Zr 0.05166 0.17267 0.93534 1.00000
Zr4 Zr 0.89462 0.67260 0.06489 1.00000
Zr5 Zr 0.28241 0.33189 0.67508 1.00000
Zr6 Zr 0.71759 0.66811 0.32492 1.00000
Zr7 Zr 0.10538 0.32740 0.93511 1.00000
Zr8 Zr 0.78241 0.16811 0.67508 1.00000
Zr9 Zr 0.60538 0.17260 0.93511 1.00000
Zr10 Zr 0.21759 0.83189 0.32492 1.00000
Zr11 Zr 0.94834 0.82733 0.06466 1.00000
Zr12 Zr 0.55166 0.32733 0.93534 1.00000
Se1 Se 0.68672 0.76004 0.15590 1.00000
Se2 Se 0.81328 0.26004 0.84410 1.00000
Se3 Se 0.18672 0.73996 0.15590 1.00000
Se4 Se 0.31328 0.23996 0.84410 1.00000
I1 I 0.48987 0.75029 0.45726 1.00000
I2 I 0.35020 0.41253 0.06313 1.00000
I3 I 0.98987 0.74971 0.45726 1.00000
I4 I 0.53903 0.07921 0.74474 1.00000
I5 I 0.75599 0.59247 0.55558 1.00000
I6 I 0.55332 0.41943 0.74245 1.00000
I7 I 0.25599 0.90753 0.55558 1.00000
I8 I 0.38621 0.75044 0.84707 1.00000
I9 I 0.01013 0.25029 0.54274 1.00000
I10 I 0.24401 0.40753 0.44442 1.00000
I11 I 0.85020 0.08747 0.06313 1.00000
I12 I 0.96097 0.57921 0.25526 1.00000
I13 I 0.51013 0.24971 0.54274 1.00000
I14 I 0.46097 0.92079 0.25526 1.00000
I15 I 0.64980 0.58747 0.93687 1.00000
I16 I 0.14980 0.91253 0.93687 1.00000
I17 I 0.74401 0.09247 0.44442 1.00000
I18 I 0.61379 0.24956 0.15293 1.00000
I19 I 0.94668 0.91943 0.25755 1.00000
I20 I 0.34723 0.09474 0.05052 1.00000
I21 I 0.44668 0.58057 0.25755 1.00000
I22 I 0.88621 0.74956 0.84707 1.00000
I23 I 0.03903 0.42079 0.74474 1.00000
I24 I 0.65277 0.90526 0.94948 1.00000
I25 I 0.15277 0.59474 0.94948 1.00000
I26 I 0.11379 0.25044 0.15293 1.00000
I27 I 0.84723 0.40526 0.05052 1.00000
I28 I 0.05332 0.08057 0.74245 1.00000
