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CaErPt

Alexandria ALEX

Alex-ID: agm005643887 · Space group: P-62m (#189)

Basic Information

Formula
CaErPt
Alex-ID
agm005643887
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
456.84
ų
Cell a
7.5838
Å
Cell b
8.8605
Å
Cell c
8.8605
Å
α angle
62.40
°
β angle
64.66
°
γ angle
64.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaErPt
Ca
6.00 · 33.3%
Er
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.8358
eV/atom
Corrected total energy
-90.9611
eV
Raw total energy
-90.9611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.3981
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Er5Pt3 Ca5Pt2

Computed at

2023-06-17 02:14:22.047268

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: agm005643887).

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 agm005643887
data_agm005643887
_cell_length_a     7.58376
_cell_length_b     8.86052
_cell_length_c     8.86052
_cell_angle_alpha  62.39593
_cell_angle_beta   64.66233
_cell_angle_gamma  64.66233
_cell_volume       456.83794
_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
  Ca1 Ca 0.16555 0.04362 0.54362 1.00000
  Ca2 Ca 0.75278 0.95638 0.45638 1.00000
  Ca3 Ca 0.34091 0.75001 0.25001 1.00000
  Ca4 Ca 0.34093 0.24999 0.74999 1.00000
  Ca5 Ca 0.75339 0.45626 0.95626 1.00000
  Ca6 Ca 0.16591 0.54374 0.04374 1.00000
  Er1 Er 0.00889 0.00000 1.00000 1.00000
  Er2 Er 0.00889 0.50000 0.50000 1.00000
  Er3 Er 0.75378 0.37184 0.37184 1.00000
  Er4 Er 0.49746 0.62816 0.62816 1.00000
  Er5 Er 0.49746 0.12816 0.12816 1.00000
  Er6 Er 0.75378 0.87184 0.87184 1.00000
  Pt1 Pt 0.75296 0.24999 0.74999 1.00000
  Pt2 Pt 0.75294 0.75001 0.25001 1.00000
  Pt3 Pt 0.08702 0.16636 0.16657 1.00000
  Pt4 Pt 0.41996 0.83364 0.83343 1.00000
  Pt5 Pt 0.41996 0.33343 0.33364 1.00000
  Pt6 Pt 0.08702 0.66657 0.66636 1.00000
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