Navigation

HEAS Data Platform · Materials Science Database

YMnI6

Alexandria ALEX

Alex-ID: agm070955698 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
YMnI6
Alex-ID
agm070955698
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,756.52
ų
Cell a
12.0657
Å
Cell b
12.0657
Å
Cell c
12.0657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMnI6
Y
4.00 · 12.5%
Mn
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.8289
eV/atom
Corrected total energy
-126.2592
eV
Raw total energy
-126.2592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9242
Total magnetisation
15.9934
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

MnI2 YI3 I

Computed at

2024-08-07 03:15:05.462072

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: agm070955698).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm070955698
data_agm070955698
_cell_length_a     12.06566
_cell_length_b     12.06566
_cell_length_c     12.06566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1756.51991
_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 0.12500 0.12500 0.12500 1.00000
  Y2 Y 0.37500 0.87500 0.62500 1.00000
  Y3 Y 0.87500 0.62500 0.37500 1.00000
  Y4 Y 0.62500 0.37500 0.87500 1.00000
  Mn1 Mn 0.62500 0.62500 0.62500 1.00000
  Mn2 Mn 0.87500 0.37500 0.12500 1.00000
  Mn3 Mn 0.37500 0.12500 0.87500 1.00000
  Mn4 Mn 0.12500 0.87500 0.37500 1.00000
  I1 I 0.64172 0.37692 0.12618 1.00000
  I2 I 0.85828 0.62308 0.62618 1.00000
  I3 I 0.35828 0.87692 0.37382 1.00000
  I4 I 0.14172 0.12308 0.87382 1.00000
  I5 I 0.12618 0.64172 0.37692 1.00000
  I6 I 0.62618 0.85828 0.62308 1.00000
  I7 I 0.37382 0.35828 0.87692 1.00000
  I8 I 0.87382 0.14172 0.12308 1.00000
  I9 I 0.37692 0.12618 0.64172 1.00000
  I10 I 0.62308 0.62618 0.85828 1.00000
  I11 I 0.87692 0.37382 0.35828 1.00000
  I12 I 0.12308 0.87382 0.14172 1.00000
  I13 I 0.62692 0.39172 0.62382 1.00000
  I14 I 0.87308 0.60828 0.12382 1.00000
  I15 I 0.12692 0.10828 0.37618 1.00000
  I16 I 0.37308 0.89172 0.87618 1.00000
  I17 I 0.89172 0.87618 0.37308 1.00000
  I18 I 0.10828 0.37618 0.12692 1.00000
  I19 I 0.60828 0.12382 0.87308 1.00000
  I20 I 0.39172 0.62382 0.62692 1.00000
  I21 I 0.37618 0.12692 0.10828 1.00000
  I22 I 0.87618 0.37308 0.89172 1.00000
  I23 I 0.62382 0.62692 0.39172 1.00000
  I24 I 0.12382 0.87308 0.60828 1.00000
Get direct link