Navigation

HEAS Data Platform · Materials Science Database

CaInPt

Alexandria ALEX

Alex-ID: agm005661071 · Space group: P2_1/m (#11)

Basic Information

Formula
CaInPt
Alex-ID
agm005661071
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
412.68
ų
Cell a
4.3226
Å
Cell b
7.4429
Å
Cell c
12.8281
Å
α angle
89.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInPt
Ca
6.00 · 33.3%
In
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.8002
eV/atom
Corrected total energy
-79.5625
eV
Raw total energy
-79.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.3761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

CaInPt

Computed at

2023-06-17 02:08:03.034939

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: agm005661071).

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 agm005661071
data_agm005661071
_cell_length_a     4.32264
_cell_length_b     7.44293
_cell_length_c     12.82806
_cell_angle_alpha  89.20468
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.67892
_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 0.75000 0.53108 0.37881 1.00000
  Ca2 Ca 0.25000 0.96511 0.71136 1.00000
  Ca3 Ca 0.75000 0.03489 0.28864 1.00000
  Ca4 Ca 0.75000 0.64798 0.08006 1.00000
  Ca5 Ca 0.25000 0.46892 0.62119 1.00000
  Ca6 Ca 0.25000 0.35202 0.91994 1.00000
  In1 In 0.25000 0.98783 0.08818 1.00000
  In2 In 0.25000 0.84884 0.45548 1.00000
  In3 In 0.75000 0.63010 0.79421 1.00000
  In4 In 0.75000 0.15116 0.54452 1.00000
  In5 In 0.25000 0.36990 0.20579 1.00000
  In6 In 0.75000 0.01217 0.91182 1.00000
  Pt1 Pt 0.25000 0.76387 0.91042 1.00000
  Pt2 Pt 0.75000 0.26104 0.74949 1.00000
  Pt3 Pt 0.75000 0.76713 0.58366 1.00000
  Pt4 Pt 0.75000 0.23613 0.08958 1.00000
  Pt5 Pt 0.25000 0.23287 0.41634 1.00000
  Pt6 Pt 0.25000 0.73896 0.25051 1.00000
Get direct link