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Ho4MnB14

Alexandria ALEX

Alex-ID: agm008244359 · Space group: P4/mnc (#128)

Basic Information

Formula
Ho4MnB14
Alex-ID
agm008244359
Elements
3
Sites
38
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
391.88
ų
Cell a
7.1868
Å
Cell b
7.1868
Å
Cell c
7.5872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4MnB14
Ho
8.00 · 21.1%
Mn
2.00 · 5.3%
B
28.00 · 73.7%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.5907
eV/atom
Corrected total energy
-264.3807
eV
Raw total energy
-264.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0858
eV
DOS at Fermi level
6.9747
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C14_2_spg128

Decomposition

HoMnB4 HoB4 HoB2

Computed at

2024-11-14 02:08:10.426717

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: agm008244359).

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 agm008244359
data_agm008244359
_cell_length_a     7.18684
_cell_length_b     7.18684
_cell_length_c     7.58717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.88310
_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 0.19219 0.32869 0.00000 1.00000
  Ho2 Ho 0.67131 0.19219 0.00000 1.00000
  Ho3 Ho 0.32869 0.80781 0.00000 1.00000
  Ho4 Ho 0.69219 0.17131 0.50000 1.00000
  Ho5 Ho 0.30781 0.82869 0.50000 1.00000
  Ho6 Ho 0.80781 0.67131 0.00000 1.00000
  Ho7 Ho 0.82869 0.69219 0.50000 1.00000
  Ho8 Ho 0.17131 0.30781 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  B1 B 0.17444 0.03814 0.23122 1.00000
  B2 B 0.96186 0.17444 0.23122 1.00000
  B3 B 0.03814 0.82556 0.23122 1.00000
  B4 B 0.67444 0.46186 0.26878 1.00000
  B5 B 0.32556 0.53814 0.26878 1.00000
  B6 B 0.82556 0.96186 0.23122 1.00000
  B7 B 0.53814 0.67444 0.26878 1.00000
  B8 B 0.46186 0.32556 0.26878 1.00000
  B9 B 0.82556 0.96186 0.76878 1.00000
  B10 B 0.03814 0.82556 0.76878 1.00000
  B11 B 0.96186 0.17444 0.76878 1.00000
  B12 B 0.32556 0.53814 0.73122 1.00000
  B13 B 0.67444 0.46186 0.73122 1.00000
  B14 B 0.17444 0.03814 0.76878 1.00000
  B15 B 0.46186 0.32556 0.73122 1.00000
  B16 B 0.53814 0.67444 0.73122 1.00000
  B17 B 0.08633 0.58633 0.25000 1.00000
  B18 B 0.41367 0.08633 0.25000 1.00000
  B19 B 0.58633 0.91367 0.25000 1.00000
  B20 B 0.91367 0.41367 0.25000 1.00000
  B21 B 0.91367 0.41367 0.75000 1.00000
  B22 B 0.58633 0.91367 0.75000 1.00000
  B23 B 0.41367 0.08633 0.75000 1.00000
  B24 B 0.08633 0.58633 0.75000 1.00000
  B25 B 0.00000 0.00000 0.38899 1.00000
  B26 B 0.50000 0.50000 0.11101 1.00000
  B27 B 0.00000 0.00000 0.61101 1.00000
  B28 B 0.50000 0.50000 0.88899 1.00000
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