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TmMn4H8Ir

Alexandria ALEX

Alex-ID: agm006804783 · Space group: R3m (#160)

Basic Information

Formula
TmMn4H8Ir
Alex-ID
agm006804783
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
114.45
ų
Cell a
5.5640
Å
Cell b
5.5640
Å
Cell c
5.5640
Å
α angle
57.38
°
β angle
57.38
°
γ angle
57.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMn4H8Ir
Tm
1.00 · 7.1%
Mn
4.00 · 28.6%
H
8.00 · 57.1%
Ir
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.1501
eV/atom
Corrected total energy
-78.0304
eV
Raw total energy
-78.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
4.5498
Total magnetisation
9.4056
μB

Additional Information

Prototype ID

ABC4D8_81_spg160

Decomposition

Mn2H TmH6Ir

Computed at

2024-06-24 12:02:22.179465

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: agm006804783).

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 agm006804783
data_agm006804783
_cell_length_a     5.56399
_cell_length_b     5.56399
_cell_length_c     5.56399
_cell_angle_alpha  57.37854
_cell_angle_beta   57.37854
_cell_angle_gamma  57.37854
_cell_volume       114.45076
_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 0.37230 0.37230 0.37230 1.00000
  Mn1 Mn 0.62176 0.62176 0.62176 1.00000
  Mn2 Mn 0.99894 0.51026 0.99894 1.00000
  Mn3 Mn 0.99894 0.99894 0.51026 1.00000
  Mn4 Mn 0.51026 0.99894 0.99894 1.00000
  H1 H 0.22926 0.83795 0.22926 1.00000
  H2 H 0.22926 0.22926 0.83795 1.00000
  H3 H 0.83795 0.22926 0.22926 1.00000
  H4 H 0.22265 0.22265 0.22265 1.00000
  H5 H 0.75223 0.21120 0.75223 1.00000
  H6 H 0.75223 0.75223 0.21120 1.00000
  H7 H 0.21120 0.75223 0.75223 1.00000
  H8 H 0.76396 0.76396 0.76396 1.00000
  Ir1 Ir 0.99904 0.99904 0.99904 1.00000
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