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HfMoPb

Alexandria ALEX

Alex-ID: agm002101547 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
HfMoPb
Alex-ID
agm002101547
Elements
3
Sites
24
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
487.15
ų
Cell a
10.2118
Å
Cell b
5.3387
Å
Cell c
8.9355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMoPb
Pb
8.00 · 33.3%
Mo
8.00 · 33.3%
Hf
8.00 · 33.3%

Energy & Stability

Energy above hull
0.2743
eV/atom
Formation energy
0.1704
eV/atom
Corrected total energy
-191.8527
eV
Raw total energy
-191.8527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1641
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_2850_spg43

Decomposition

HfMo2 Pb Hf2Pb

Computed at

2021-11-14 04:21:06

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: agm002101547).

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 agm002101547
data_agm002101547
_cell_length_a     10.21181
_cell_length_b     5.33873
_cell_length_c     8.93553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.14851
_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
  Pb1 Pb 0.00000 0.00000 0.07455 1.00000
  Pb2 Pb 0.25000 0.25000 0.32455 1.00000
  Pb3 Pb 0.00000 0.50000 0.57455 1.00000
  Pb4 Pb 0.25000 0.75000 0.82455 1.00000
  Pb5 Pb 0.50000 0.00000 0.57455 1.00000
  Pb6 Pb 0.75000 0.25000 0.82455 1.00000
  Pb7 Pb 0.50000 0.50000 0.07455 1.00000
  Pb8 Pb 0.75000 0.75000 0.32455 1.00000
  Mo1 Mo 0.00000 0.00000 0.41249 1.00000
  Mo2 Mo 0.25000 0.25000 0.66249 1.00000
  Mo3 Mo 0.00000 0.50000 0.91249 1.00000
  Mo4 Mo 0.25000 0.75000 0.16249 1.00000
  Mo5 Mo 0.50000 0.00000 0.91249 1.00000
  Mo6 Mo 0.75000 0.25000 0.16249 1.00000
  Mo7 Mo 0.50000 0.50000 0.41249 1.00000
  Mo8 Mo 0.75000 0.75000 0.66249 1.00000
  Hf1 Hf 0.00000 0.00000 0.72948 1.00000
  Hf2 Hf 0.25000 0.25000 0.97948 1.00000
  Hf3 Hf 0.00000 0.50000 0.22948 1.00000
  Hf4 Hf 0.25000 0.75000 0.47948 1.00000
  Hf5 Hf 0.50000 0.00000 0.22948 1.00000
  Hf6 Hf 0.75000 0.25000 0.47948 1.00000
  Hf7 Hf 0.50000 0.50000 0.72948 1.00000
  Hf8 Hf 0.75000 0.75000 0.97948 1.00000
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