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Tm6Mn2H

Alexandria ALEX

Alex-ID: agm006480909 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm6Mn2H
Alex-ID
agm006480909
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
403.36
ų
Cell a
7.1054
Å
Cell b
6.1861
Å
Cell c
11.1185
Å
α angle
55.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mn2H
Tm
12.00 · 66.7%
Mn
4.00 · 22.2%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.0259
eV/atom
Corrected total energy
-97.2823
eV
Raw total energy
-97.2823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
17.6129
Total magnetisation
5.4352
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

Tm2Mn17 Tm TmH2

Computed at

2024-03-01 19:37:11.747667

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: agm006480909).

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 agm006480909
data_agm006480909
_cell_length_a     7.10535
_cell_length_b     6.18614
_cell_length_c     11.11852
_cell_angle_alpha  55.62361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.35583
_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 0.95841 0.87182 0.24892 1.00000
  Tm2 Tm 0.67793 0.61275 0.55926 1.00000
  Tm3 Tm 0.67854 0.23078 0.94231 1.00000
  Tm4 Tm 0.17854 0.76922 0.55769 1.00000
  Tm5 Tm 0.17793 0.38725 0.94074 1.00000
  Tm6 Tm 0.45841 0.12818 0.25108 1.00000
  Tm7 Tm 0.04159 0.12818 0.75108 1.00000
  Tm8 Tm 0.32207 0.38725 0.44074 1.00000
  Tm9 Tm 0.32146 0.76922 0.05769 1.00000
  Tm10 Tm 0.82146 0.23078 0.44231 1.00000
  Tm11 Tm 0.82207 0.61275 0.05926 1.00000
  Tm12 Tm 0.54159 0.87182 0.74892 1.00000
  Mn1 Mn 0.39129 0.29438 0.75060 1.00000
  Mn2 Mn 0.89129 0.70562 0.74940 1.00000
  Mn3 Mn 0.10871 0.29438 0.25060 1.00000
  Mn4 Mn 0.60871 0.70562 0.24940 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
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