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Hf2Mn3B2Pd3

Alexandria ALEX

Alex-ID: agm010698577 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Hf2Mn3B2Pd3
Alex-ID
agm010698577
Elements
4
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
264.00
ų
Cell a
3.1592
Å
Cell b
9.1414
Å
Cell c
9.1422
Å
α angle
90.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mn3B2Pd3
Hf
4.00 · 20.0%
Mn
6.00 · 30.0%
B
4.00 · 20.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-161.3640
eV
Raw total energy
-161.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.8759
Total magnetisation
7.3405
μB

Additional Information

Prototype ID

A2B2C3D3_41_spg10

Decomposition

Mn2B HfMn2 HfPd3 HfB2

Computed at

2024-07-17 16:13:05.392568

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: agm010698577).

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 agm010698577
data_agm010698577
_cell_length_a     3.15919
_cell_length_b     9.14138
_cell_length_c     9.14217
_cell_angle_alpha  90.63257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.00367
_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
  Hf1 Hf 0.00000 0.82520 0.15843 1.00000
  Hf2 Hf 0.00000 0.17480 0.84157 1.00000
  Hf3 Hf 0.00000 0.67162 0.68375 1.00000
  Hf4 Hf 0.00000 0.32838 0.31625 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.50000 0.27854 0.07047 1.00000
  Mn6 Mn 0.50000 0.72146 0.92953 1.00000
  B1 B 0.00000 0.38892 0.61161 1.00000
  B2 B 0.00000 0.61108 0.38839 1.00000
  B3 B 0.00000 0.13109 0.10510 1.00000
  B4 B 0.00000 0.86891 0.89490 1.00000
  Pd1 Pd 0.50000 0.21883 0.56980 1.00000
  Pd2 Pd 0.50000 0.78117 0.43020 1.00000
  Pd3 Pd 0.50000 0.43051 0.78377 1.00000
  Pd4 Pd 0.50000 0.56949 0.21623 1.00000
  Pd5 Pd 0.50000 0.93332 0.71938 1.00000
  Pd6 Pd 0.50000 0.06668 0.28062 1.00000
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