Navigation

HEAS Data Platform · Materials Science Database

Tm3MnI3

Alexandria ALEX

Alex-ID: agm047804180 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm3MnI3
Alex-ID
agm047804180
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
487.12
ų
Cell a
8.8406
Å
Cell b
3.9945
Å
Cell c
14.5730
Å
α angle
90.00
°
β angle
108.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3MnI3
Tm
6.00 · 42.9%
Mn
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.7894
eV/atom
Corrected total energy
-65.5209
eV
Raw total energy
-65.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.6707
Total magnetisation
2.1020
μB

Additional Information

Prototype ID

AB3C3_714_spg11

Decomposition

Tm2Mn2I Tm TmI3

Computed at

2025-03-05 07:23:05

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: agm047804180).

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 agm047804180
data_agm047804180
_cell_length_a     8.84059
_cell_length_b     3.99454
_cell_length_c     14.57295
_cell_angle_alpha  90.00000
_cell_angle_beta   108.81837
_cell_angle_gamma  90.00000
_cell_volume       487.12184
_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
  Tm1 Tm 0.23331 0.25000 0.89216 1.00000
  Tm2 Tm 0.76669 0.75000 0.10784 1.00000
  Tm3 Tm 0.65076 0.25000 0.89169 1.00000
  Tm4 Tm 0.34924 0.75000 0.10831 1.00000
  Tm5 Tm 0.64372 0.25000 0.26906 1.00000
  Tm6 Tm 0.35628 0.75000 0.73094 1.00000
  Mn1 Mn 0.53218 0.25000 0.05988 1.00000
  Mn2 Mn 0.46782 0.75000 0.94012 1.00000
  I1 I 0.07084 0.25000 0.13211 1.00000
  I2 I 0.92916 0.75000 0.86789 1.00000
  I3 I 0.55470 0.25000 0.65620 1.00000
  I4 I 0.44530 0.75000 0.34380 1.00000
  I5 I 0.07840 0.25000 0.65647 1.00000
  I6 I 0.92160 0.75000 0.34353 1.00000
Get direct link