Cs4Nd6FeI14
Alexandria ALEXAlex-ID: agm021908704 · Space group: P4/mnc (#128)
Basic Information
Formula
Cs4Nd6FeI14
Alex-ID
agm021908704
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,435.67
ų
Cell a
10.1470
Å
Cell b
10.1470
Å
Cell c
23.6561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Nd6FeI14
Cs
8.00 · 16.0%
Nd
12.00 · 24.0%
Fe
2.00 · 4.0%
I
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0105
eV/atom
Formation energy
-1.3078
eV/atom
Corrected total energy
-189.8393
eV
Raw total energy
-189.8393
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6630
Total magnetisation
4.1216
μB
Additional Information
Prototype ID
AB4C6D14_2_spg128
Decomposition
Cs2NdI5 Cs4Nd6FeI13 NdI2 Fe
Computed at
2024-11-03 13:48:48.898605
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: agm021908704).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021908704
data_agm021908704
_cell_length_a 10.14701
_cell_length_b 10.14701
_cell_length_c 23.65605
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2435.66964
_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 0.16083 0.66083 0.25000 1.00000
Cs2 Cs 0.83917 0.33917 0.75000 1.00000
Cs3 Cs 0.83917 0.33917 0.25000 1.00000
Cs4 Cs 0.33917 0.16083 0.75000 1.00000
Cs5 Cs 0.66083 0.83917 0.75000 1.00000
Cs6 Cs 0.66083 0.83917 0.25000 1.00000
Cs7 Cs 0.33917 0.16083 0.25000 1.00000
Cs8 Cs 0.16083 0.66083 0.75000 1.00000
Nd1 Nd 0.00000 0.00000 0.11456 1.00000
Nd2 Nd 0.90727 0.74028 0.00000 1.00000
Nd3 Nd 0.50000 0.50000 0.61456 1.00000
Nd4 Nd 0.59273 0.24028 0.50000 1.00000
Nd5 Nd 0.40727 0.75972 0.50000 1.00000
Nd6 Nd 0.24028 0.40727 0.50000 1.00000
Nd7 Nd 0.74028 0.09273 0.00000 1.00000
Nd8 Nd 0.75972 0.59273 0.50000 1.00000
Nd9 Nd 0.09273 0.25972 0.00000 1.00000
Nd10 Nd 0.00000 0.00000 0.88544 1.00000
Nd11 Nd 0.25972 0.90727 0.00000 1.00000
Nd12 Nd 0.50000 0.50000 0.38544 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
I1 I 0.00000 0.00000 0.25835 1.00000
I2 I 0.20189 0.39134 0.36566 1.00000
I3 I 0.10866 0.29811 0.13434 1.00000
I4 I 0.89134 0.70189 0.13434 1.00000
I5 I 0.79811 0.60866 0.63434 1.00000
I6 I 0.31116 0.09668 0.50000 1.00000
I7 I 0.70189 0.10866 0.86566 1.00000
I8 I 0.89134 0.70189 0.86566 1.00000
I9 I 0.50000 0.50000 0.24165 1.00000
I10 I 0.60866 0.20189 0.36566 1.00000
I11 I 0.59668 0.81116 0.00000 1.00000
I12 I 0.40332 0.18884 0.00000 1.00000
I13 I 0.39134 0.79811 0.36566 1.00000
I14 I 0.20189 0.39134 0.63434 1.00000
I15 I 0.29811 0.89134 0.86566 1.00000
I16 I 0.81116 0.40332 0.00000 1.00000
I17 I 0.09668 0.68884 0.50000 1.00000
I18 I 0.18884 0.59668 0.00000 1.00000
I19 I 0.68884 0.90332 0.50000 1.00000
I20 I 0.70189 0.10866 0.13434 1.00000
I21 I 0.50000 0.50000 0.75835 1.00000
I22 I 0.39134 0.79811 0.63434 1.00000
I23 I 0.79811 0.60866 0.36566 1.00000
I24 I 0.60866 0.20189 0.63434 1.00000
I25 I 0.90332 0.31116 0.50000 1.00000
I26 I 0.29811 0.89134 0.13434 1.00000
I27 I 0.10866 0.29811 0.86566 1.00000
I28 I 0.00000 0.00000 0.74165 1.00000
