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MnAl2TlH8

Alexandria ALEX

Alex-ID: agm007197683 · Space group: R-3 (#148)

Basic Information

Formula
MnAl2TlH8
Alex-ID
agm007197683
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
108.71
ų
Cell a
7.4601
Å
Cell b
7.4601
Å
Cell c
7.4601
Å
α angle
32.85
°
β angle
32.85
°
γ angle
32.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2TlH8
Mn
1.00 · 8.3%
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-46.4802
eV
Raw total energy
-46.4802
eV

Electronic Structure

Indirect band gap
1.4338
eV
Direct band gap
1.4752
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

MnAl2H7 Tl TlH3

Computed at

2024-01-28 09:15:00.586315

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: agm007197683).

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 agm007197683
data_agm007197683
_cell_length_a     7.46009
_cell_length_b     7.46009
_cell_length_c     7.46009
_cell_angle_alpha  32.85312
_cell_angle_beta   32.85312
_cell_angle_gamma  32.85312
_cell_volume       108.70645
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.29526 0.29526 0.29526 1.00000
  Al2 Al 0.70474 0.70474 0.70474 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  H1 H 0.21592 0.21592 0.21592 1.00000
  H2 H 0.27705 0.80115 0.77361 1.00000
  H3 H 0.78408 0.78408 0.78408 1.00000
  H4 H 0.77361 0.27705 0.80115 1.00000
  H5 H 0.22639 0.72295 0.19885 1.00000
  H6 H 0.80115 0.77361 0.27705 1.00000
  H7 H 0.19885 0.22639 0.72295 1.00000
  H8 H 0.72295 0.19885 0.22639 1.00000
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