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Ca2Er3Pt4

Alexandria ALEX

Alex-ID: agm005678151 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca2Er3Pt4
Alex-ID
agm005678151
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
419.70
ų
Cell a
7.5768
Å
Cell b
7.7039
Å
Cell c
7.6710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Er3Pt4
Ca
4.00 · 22.2%
Er
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.1138
eV/atom
Corrected total energy
-104.1379
eV
Raw total energy
-104.1379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ca3Pt2 Ca7Pt3 ErPt

Computed at

2023-06-26 19:05:15.613028

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: agm005678151).

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 agm005678151
data_agm005678151
_cell_length_a     7.57675
_cell_length_b     7.70389
_cell_length_c     7.67099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.39107
_cell_volume       419.70139
_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 0.57013 0.19327 0.32497 1.00000
  Ca2 Ca 0.92987 0.80673 0.82497 1.00000
  Ca3 Ca 0.42987 0.80673 0.67503 1.00000
  Ca4 Ca 0.07013 0.19327 0.17503 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.74860 0.24288 0.83489 1.00000
  Er4 Er 0.75140 0.75712 0.33489 1.00000
  Er5 Er 0.25140 0.75712 0.16511 1.00000
  Er6 Er 0.24860 0.24288 0.66511 1.00000
  Pt1 Pt 0.86535 0.09331 0.54039 1.00000
  Pt2 Pt 0.63465 0.90669 0.04039 1.00000
  Pt3 Pt 0.13465 0.90669 0.45961 1.00000
  Pt4 Pt 0.36535 0.09331 0.95961 1.00000
  Pt5 Pt 0.86873 0.50297 0.13349 1.00000
  Pt6 Pt 0.63127 0.49703 0.63349 1.00000
  Pt7 Pt 0.13127 0.49703 0.86651 1.00000
  Pt8 Pt 0.36873 0.50297 0.36651 1.00000
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