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Er2Sc3Pt4

Alexandria ALEX

Alex-ID: agm003334151 · Space group: Cmce (#64)

Basic Information

Formula
Er2Sc3Pt4
Alex-ID
agm003334151
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
371.18
ų
Cell a
5.9677
Å
Cell b
7.3921
Å
Cell c
8.9275
Å
α angle
90.00
°
β angle
109.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc3Pt4
Er
4.00 · 22.2%
Sc
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-1.0671
eV/atom
Corrected total energy
-124.1523
eV
Raw total energy
-124.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

Er2Sc3Pt4

Computed at

2022-02-02 08:35:16.299789

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: agm003334151).

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 agm003334151
data_agm003334151
_cell_length_a     5.96773
_cell_length_b     7.39209
_cell_length_c     8.92752
_cell_angle_alpha  90.00000
_cell_angle_beta   109.52585
_cell_angle_gamma  90.00000
_cell_volume       371.17922
_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 0.09746 0.59112 0.19492 1.00000
  Er2 Er 0.90254 0.40888 0.80508 1.00000
  Er3 Er 0.40254 0.09112 0.80508 1.00000
  Er4 Er 0.59746 0.90888 0.19492 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.51805 0.75000 0.53610 1.00000
  Sc4 Sc 0.98195 0.25000 0.46390 1.00000
  Sc5 Sc 0.48195 0.25000 0.46390 1.00000
  Sc6 Sc 0.01805 0.75000 0.53610 1.00000
  Pt1 Pt 0.68259 0.75000 0.86519 1.00000
  Pt2 Pt 0.81741 0.25000 0.13481 1.00000
  Pt3 Pt 0.31741 0.25000 0.13481 1.00000
  Pt4 Pt 0.18259 0.75000 0.86519 1.00000
  Pt5 Pt 0.16742 0.95747 0.33484 1.00000
  Pt6 Pt 0.83258 0.04253 0.66516 1.00000
  Pt7 Pt 0.33258 0.45747 0.66516 1.00000
  Pt8 Pt 0.66742 0.54253 0.33484 1.00000
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