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Mn2TlH6Rh

Alexandria ALEX

Alex-ID: agm008022984 · Space group: C2/c (#15)

Basic Information

Formula
Mn2TlH6Rh
Alex-ID
agm008022984
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.04
ų
Cell a
6.0322
Å
Cell b
6.0322
Å
Cell c
5.2646
Å
α angle
84.97
°
β angle
95.03
°
γ angle
78.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2TlH6Rh
Mn
4.00 · 20.0%
Tl
2.00 · 10.0%
H
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-94.0099
eV
Raw total energy
-94.0099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
6.5412
Total magnetisation
11.9532
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

Mn4H3 MnH2 TlH3 MnH3Rh2

Computed at

2025-05-27 19:19:28

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: agm008022984).

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 agm008022984
data_agm008022984
_cell_length_a     6.03222
_cell_length_b     6.03222
_cell_length_c     5.26463
_cell_angle_alpha  84.97246
_cell_angle_beta   95.02754
_cell_angle_gamma  78.68836
_cell_volume       186.04312
_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
  Mn1 Mn 0.60204 0.30036 0.13215 1.00000
  Mn2 Mn 0.30036 0.60204 0.36785 1.00000
  Mn3 Mn 0.39796 0.69964 0.86785 1.00000
  Mn4 Mn 0.69964 0.39796 0.63215 1.00000
  Tl1 Tl 0.86800 0.86800 0.75000 1.00000
  Tl2 Tl 0.13200 0.13200 0.25000 1.00000
  H1 H 0.98545 0.30187 0.75514 1.00000
  H2 H 0.30187 0.98545 0.74486 1.00000
  H3 H 0.01455 0.69813 0.24486 1.00000
  H4 H 0.69813 0.01455 0.25514 1.00000
  H5 H 0.79813 0.42142 0.32286 1.00000
  H6 H 0.42142 0.79813 0.17714 1.00000
  H7 H 0.20187 0.57858 0.67714 1.00000
  H8 H 0.57858 0.20187 0.82286 1.00000
  H9 H 0.68452 0.51649 0.93195 1.00000
  H10 H 0.51649 0.68452 0.56805 1.00000
  H11 H 0.31548 0.48351 0.06805 1.00000
  H12 H 0.48351 0.31548 0.43195 1.00000
  Rh1 Rh 0.27150 0.27150 0.75000 1.00000
  Rh2 Rh 0.72850 0.72850 0.25000 1.00000
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