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Er3B2Pt7

Alexandria ALEX

Alex-ID: agm002255604 · Space group: C2/m (#12)

Basic Information

Formula
Er3B2Pt7
Alex-ID
agm002255604
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.65
ų
Cell a
5.4694
Å
Cell b
5.4693
Å
Cell c
8.2491
Å
α angle
71.39
°
β angle
71.39
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3B2Pt7
B
2.00 · 16.7%
Pt
7.00 · 58.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.9079
eV/atom
Corrected total energy
-80.5538
eV
Raw total energy
-80.5538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ErBPt2 Er3Pt4 Er4BPt12

Computed at

2018-10-28 23:31:28

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: agm002255604).

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 agm002255604
data_agm002255604
_cell_length_a     5.46935
_cell_length_b     5.46935
_cell_length_c     8.24907
_cell_angle_alpha  71.39355
_cell_angle_beta   71.39359
_cell_angle_gamma  59.98727
_cell_volume       198.64546
_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
  B1 B 0.82883 0.82883 0.50241 1.00000
  B2 B 0.17117 0.17117 0.49759 1.00000
  Pt1 Pt 0.06501 0.56336 0.29574 1.00000
  Pt2 Pt 0.56336 0.06501 0.29574 1.00000
  Pt3 Pt 0.06209 0.06209 0.30240 1.00000
  Pt4 Pt 0.93791 0.93791 0.69760 1.00000
  Pt5 Pt 0.43664 0.93499 0.70426 1.00000
  Pt6 Pt 0.93499 0.43664 0.70426 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.64427 0.64427 0.06839 1.00000
  Er2 Er 0.35573 0.35573 0.93161 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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