Y20Mn5I24
Alexandria ALEXAlex-ID: agm008604347 · Space group: P-1 (#2)
Basic Information
Formula
Y20Mn5I24
Alex-ID
agm008604347
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,072.12
ų
Cell a
12.5968
Å
Cell b
13.2812
Å
Cell c
14.8050
Å
α angle
101.15
°
β angle
108.56
°
γ angle
110.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y20Mn5I24
Y
20.00 · 40.8%
Mn
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0013
eV/atom
Formation energy
-0.9401
eV/atom
Corrected total energy
-258.3781
eV
Raw total energy
-258.3781
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.4508
Total magnetisation
2.9038
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Y2Mn2I Y YI2
Computed at
2024-08-25 00:05:23.384711
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: agm008604347).
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 agm008604347
data_agm008604347
_cell_length_a 12.59683
_cell_length_b 13.28123
_cell_length_c 14.80501
_cell_angle_alpha 101.15456
_cell_angle_beta 108.56495
_cell_angle_gamma 110.16826
_cell_volume 2072.12426
_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
Y1 Y 0.49934 0.02698 0.71131 1.00000
Y2 Y 0.50066 0.97302 0.28869 1.00000
Y3 Y 0.73946 0.00202 0.64486 1.00000
Y4 Y 0.26054 0.99798 0.35514 1.00000
Y5 Y 0.81622 0.17516 0.89530 1.00000
Y6 Y 0.18378 0.82484 0.10470 1.00000
Y7 Y 0.48823 0.22570 0.58195 1.00000
Y8 Y 0.51177 0.77430 0.41805 1.00000
Y9 Y 0.72862 0.20126 0.51627 1.00000
Y10 Y 0.27138 0.79874 0.48373 1.00000
Y11 Y 0.80198 0.44353 0.72212 1.00000
Y12 Y 0.19802 0.55647 0.27788 1.00000
Y13 Y 0.96995 0.29278 0.76436 1.00000
Y14 Y 0.03005 0.70722 0.23564 1.00000
Y15 Y 0.64782 0.32565 0.85250 1.00000
Y16 Y 0.35218 0.67435 0.14750 1.00000
Y17 Y 0.11877 0.59044 0.90012 1.00000
Y18 Y 0.88123 0.40956 0.09988 1.00000
Y19 Y 0.87115 0.61502 0.96810 1.00000
Y20 Y 0.12885 0.38498 0.03190 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.69936 0.19962 0.69915 1.00000
Mn3 Mn 0.30064 0.80038 0.30085 1.00000
Mn4 Mn 0.92313 0.42345 0.92287 1.00000
Mn5 Mn 0.07687 0.57655 0.07713 1.00000
I1 I 0.26955 0.82571 0.69573 1.00000
I2 I 0.73045 0.17429 0.30427 1.00000
I3 I 0.75206 0.77599 0.56256 1.00000
I4 I 0.24794 0.22401 0.43744 1.00000
I5 I 0.66183 0.90521 0.80556 1.00000
I6 I 0.33817 0.09479 0.19444 1.00000
I7 I 0.35520 0.17895 0.72849 1.00000
I8 I 0.64480 0.82105 0.27151 1.00000
I9 I 0.94118 0.11941 0.56793 1.00000
I10 I 0.05882 0.88059 0.43207 1.00000
I11 I 0.63541 0.39100 0.49095 1.00000
I12 I 0.36459 0.60900 0.50905 1.00000
I13 I 0.03890 0.12742 0.87459 1.00000
I14 I 0.96110 0.87258 0.12541 1.00000
I15 I 0.61911 0.16812 0.98632 1.00000
I16 I 0.38089 0.83188 0.01368 1.00000
I17 I 0.00918 0.25077 0.15463 1.00000
I18 I 0.99082 0.74923 0.84537 1.00000
I19 I 0.29722 0.47031 0.91840 1.00000
I20 I 0.70278 0.52969 0.08160 1.00000
I21 I 0.01953 0.47208 0.65216 1.00000
I22 I 0.98047 0.52792 0.34784 1.00000
I23 I 0.60474 0.51626 0.76719 1.00000
I24 I 0.39526 0.48374 0.23281 1.00000
