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HEAS Data Platform · Materials Science Database

Tm6Mn2HO

Alexandria ALEX

Alex-ID: agm007178184 · Space group: P1 (#1)

Basic Information

Formula
Tm6Mn2HO
Alex-ID
agm007178184
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.65
ų
Cell a
6.5095
Å
Cell b
6.6596
Å
Cell c
6.6638
Å
α angle
106.06
°
β angle
67.88
°
γ angle
124.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mn2HO
Tm
6.00 · 60.0%
Mn
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
-0.6042
eV/atom
Corrected total energy
-59.4080
eV
Raw total energy
-55.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.0150
Total magnetisation
7.9253
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Tm2Mn17 TmH2 Tm2O3 Tm

Computed at

2024-03-06 04:27:33.253295

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: agm007178184).

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 agm007178184
data_agm007178184
_cell_length_a     6.50950
_cell_length_b     6.65956
_cell_length_c     6.66380
_cell_angle_alpha  106.06047
_cell_angle_beta   67.87986
_cell_angle_gamma  124.94806
_cell_volume       218.64928
_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 0.98321 0.73449 0.68254 1.00000
  Tm2 Tm 0.50891 0.78340 0.12833 1.00000
  Tm3 Tm 0.92346 0.68203 0.18937 1.00000
  Tm4 Tm 0.05382 0.28712 0.83711 1.00000
  Tm5 Tm 0.46127 0.18643 0.91047 1.00000
  Tm6 Tm 0.99300 0.24379 0.34650 1.00000
  Mn1 Mn 0.52876 0.76103 0.61470 1.00000
  Mn2 Mn 0.45091 0.22114 0.42627 1.00000
  H1 H 0.11606 0.62100 0.34551 1.00000
  O1 O 0.98061 0.97957 0.01919 1.00000
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