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Er4SnP2H

Alexandria ALEX

Alex-ID: agm007457489 · Space group: Cmcm (#63)

Basic Information

Formula
Er4SnP2H
Alex-ID
agm007457489
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
353.69
ų
Cell a
6.9289
Å
Cell b
6.9289
Å
Cell c
13.5012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4SnP2H
Er
8.00 · 50.0%
Sn
2.00 · 12.5%
P
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.1807
eV/atom
Corrected total energy
-91.5193
eV
Raw total energy
-91.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Er10Sn6P ErH2 ErP

Computed at

2024-05-14 02:32:31.472912

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: agm007457489).

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 agm007457489
data_agm007457489
_cell_length_a     6.92894
_cell_length_b     6.92894
_cell_length_c     13.50118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.93051
_cell_volume       353.69096
_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
  Er1 Er 0.73576 0.26424 0.11671 1.00000
  Er2 Er 0.26424 0.73576 0.61671 1.00000
  Er3 Er 0.26424 0.73576 0.88329 1.00000
  Er4 Er 0.73576 0.26424 0.38329 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  Er6 Er 0.00000 0.00000 0.00000 1.00000
  Er7 Er 0.57148 0.42852 0.75000 1.00000
  Er8 Er 0.42852 0.57148 0.25000 1.00000
  Sn1 Sn 0.89410 0.10590 0.75000 1.00000
  Sn2 Sn 0.10590 0.89410 0.25000 1.00000
  P1 P 0.63391 0.36609 0.55851 1.00000
  P2 P 0.36609 0.63391 0.05851 1.00000
  P3 P 0.36609 0.63391 0.44149 1.00000
  P4 P 0.63391 0.36609 0.94149 1.00000
  H1 H 0.16138 0.83862 0.75000 1.00000
  H2 H 0.83862 0.16138 0.25000 1.00000
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