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Ho4MnTl

Alexandria ALEX

Alex-ID: agm005809395 · Space group: C2/c (#15)

Basic Information

Formula
Ho4MnTl
Alex-ID
agm005809395
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
323.16
ų
Cell a
6.0047
Å
Cell b
7.7816
Å
Cell c
7.7816
Å
α angle
111.87
°
β angle
99.28
°
γ angle
99.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4MnTl
Ho
8.00 · 66.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.0849
eV/atom
Corrected total energy
-60.7185
eV
Raw total energy
-60.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
13.9329
Total magnetisation
1.2512
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ho9Tl4 Ho2Mn17 Ho

Computed at

2023-07-30 10:00:48.682467

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: agm005809395).

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 agm005809395
data_agm005809395
_cell_length_a     6.00470
_cell_length_b     7.78159
_cell_length_c     7.78158
_cell_angle_alpha  111.87138
_cell_angle_beta   99.27635
_cell_angle_gamma  99.27636
_cell_volume       323.15651
_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
  Ho1 Ho 0.89017 0.64419 0.80041 1.00000
  Ho2 Ho 0.04499 0.94109 0.27247 1.00000
  Ho3 Ho 0.60983 0.19959 0.35581 1.00000
  Ho4 Ho 0.45501 0.72753 0.05891 1.00000
  Ho5 Ho 0.54499 0.27247 0.94109 1.00000
  Ho6 Ho 0.39017 0.80041 0.64419 1.00000
  Ho7 Ho 0.95501 0.05891 0.72753 1.00000
  Ho8 Ho 0.10983 0.35581 0.19959 1.00000
  Mn1 Mn 0.25000 0.99917 0.00083 1.00000
  Mn2 Mn 0.75000 0.00083 0.99917 1.00000
  Tl1 Tl 0.75000 0.62565 0.37435 1.00000
  Tl2 Tl 0.25000 0.37435 0.62565 1.00000
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