CsEr3(SeF3)2
Alexandria ALEXAlex-ID: agm071397474 · Space group: P4_332 (#212)
Basic Information
Formula
CsEr3(SeF3)2
Alex-ID
agm071397474
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,583.96
ų
Cell a
11.6569
Å
Cell b
11.6569
Å
Cell c
11.6569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsEr3(SeF3)2
Cs
4.00 · 8.3%
Er
12.00 · 25.0%
Se
8.00 · 16.7%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1074
eV/atom
Formation energy
-3.4741
eV/atom
Corrected total energy
-286.9526
eV
Raw total energy
-286.9526
eV
Electronic Structure
Indirect band gap
3.3069
eV
Direct band gap
3.3272
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_638_spg212
Decomposition
CsEr3F10 CsEr3Se5
Computed at
2024-09-10 07:51:10.489653
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: agm071397474).
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 agm071397474
data_agm071397474
_cell_length_a 11.65686
_cell_length_b 11.65686
_cell_length_c 11.65686
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1583.96278
_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 0.62500 0.62500 0.62500 1.00000
Cs2 Cs 0.87500 0.37500 0.12500 1.00000
Cs3 Cs 0.37500 0.12500 0.87500 1.00000
Cs4 Cs 0.12500 0.87500 0.37500 1.00000
Er1 Er 0.62500 0.96001 0.28999 1.00000
Er2 Er 0.87500 0.03999 0.78999 1.00000
Er3 Er 0.37500 0.46001 0.21001 1.00000
Er4 Er 0.12500 0.53999 0.71001 1.00000
Er5 Er 0.28999 0.62500 0.96001 1.00000
Er6 Er 0.78999 0.87500 0.03999 1.00000
Er7 Er 0.21001 0.37500 0.46001 1.00000
Er8 Er 0.71001 0.12500 0.53999 1.00000
Er9 Er 0.96001 0.28999 0.62500 1.00000
Er10 Er 0.03999 0.78999 0.87500 1.00000
Er11 Er 0.46001 0.21001 0.37500 1.00000
Er12 Er 0.53999 0.71001 0.12500 1.00000
Se1 Se 0.44196 0.44196 0.44196 1.00000
Se2 Se 0.05804 0.55804 0.94196 1.00000
Se3 Se 0.55804 0.94196 0.05804 1.00000
Se4 Se 0.94196 0.05804 0.55804 1.00000
Se5 Se 0.69196 0.19196 0.30804 1.00000
Se6 Se 0.80804 0.80804 0.80804 1.00000
Se7 Se 0.19196 0.30804 0.69196 1.00000
Se8 Se 0.30804 0.69196 0.19196 1.00000
F1 F 0.52572 0.16248 0.54467 1.00000
F2 F 0.97428 0.83752 0.04467 1.00000
F3 F 0.47428 0.66248 0.95533 1.00000
F4 F 0.02572 0.33752 0.45533 1.00000
F5 F 0.54467 0.52572 0.16248 1.00000
F6 F 0.04467 0.97428 0.83752 1.00000
F7 F 0.95533 0.47428 0.66248 1.00000
F8 F 0.45533 0.02572 0.33752 1.00000
F9 F 0.16248 0.54467 0.52572 1.00000
F10 F 0.83752 0.04467 0.97428 1.00000
F11 F 0.66248 0.95533 0.47428 1.00000
F12 F 0.33752 0.45533 0.02572 1.00000
F13 F 0.41248 0.27572 0.20533 1.00000
F14 F 0.08752 0.72428 0.70533 1.00000
F15 F 0.91248 0.22428 0.79467 1.00000
F16 F 0.58752 0.77572 0.29467 1.00000
F17 F 0.77572 0.29467 0.58752 1.00000
F18 F 0.22428 0.79467 0.91248 1.00000
F19 F 0.72428 0.70533 0.08752 1.00000
F20 F 0.27572 0.20533 0.41248 1.00000
F21 F 0.79467 0.91248 0.22428 1.00000
F22 F 0.29467 0.58752 0.77572 1.00000
F23 F 0.20533 0.41248 0.27572 1.00000
F24 F 0.70533 0.08752 0.72428 1.00000
