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Pm(BePt5)2

Alexandria ALEX

Alex-ID: agm003385909 · Space group: Fmmm (#69)

Basic Information

Formula
Pm(BePt5)2
Alex-ID
agm003385909
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
207.11
ų
Cell a
5.2359
Å
Cell b
6.8452
Å
Cell c
6.7800
Å
α angle
81.51
°
β angle
67.29
°
γ angle
67.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(BePt5)2
Pm
1.00 · 7.7%
Be
2.00 · 15.4%
Pt
10.00 · 76.9%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.4291
eV/atom
Corrected total energy
-78.6614
eV
Raw total energy
-78.6613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4229
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

BePt2 PmPt5 Pt

Computed at

2022-02-12 10:59:54.751803

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: agm003385909).

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 agm003385909
data_agm003385909
_cell_length_a     5.23586
_cell_length_b     6.84521
_cell_length_c     6.78002
_cell_angle_alpha  81.50795
_cell_angle_beta   67.28643
_cell_angle_gamma  67.51466
_cell_volume       207.11388
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.33687 0.64622 0.68004 1.00000
  Pt2 Pt 0.66313 0.35378 0.31996 1.00000
  Pt3 Pt 0.98309 0.35378 0.68004 1.00000
  Pt4 Pt 0.01691 0.64622 0.31996 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Pt7 Pt 0.27610 0.23811 0.20970 1.00000
  Pt8 Pt 0.72390 0.76189 0.79030 1.00000
  Pt9 Pt 0.51420 0.76189 0.20970 1.00000
  Pt10 Pt 0.48580 0.23811 0.79030 1.00000
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