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Ca2InP2

Alexandria ALEX

Alex-ID: agm005506442 · Space group: C2/c (#15)

Basic Information

Formula
Ca2InP2
Alex-ID
agm005506442
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.23
ų
Cell a
6.1191
Å
Cell b
6.1191
Å
Cell c
7.9405
Å
α angle
73.33
°
β angle
73.33
°
γ angle
54.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InP2
Ca
4.00 · 40.0%
In
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.7121
eV/atom
Corrected total energy
-42.3079
eV
Raw total energy
-42.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.1341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1247_spg15

Decomposition

Ca3InP3 In

Computed at

2023-03-20 12:17:44.419900

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: agm005506442).

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 agm005506442
data_agm005506442
_cell_length_a     6.11908
_cell_length_b     6.11908
_cell_length_c     7.94045
_cell_angle_alpha  73.32590
_cell_angle_beta   73.32590
_cell_angle_gamma  54.18591
_cell_volume       228.23367
_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 0.50189 0.78357 0.35067 1.00000
  Ca2 Ca 0.21643 0.49811 0.14933 1.00000
  Ca3 Ca 0.49811 0.21643 0.64933 1.00000
  Ca4 Ca 0.78357 0.50189 0.85067 1.00000
  In1 In 0.82795 0.17205 0.25000 1.00000
  In2 In 0.17205 0.82795 0.75000 1.00000
  P1 P 0.71330 0.98802 0.99809 1.00000
  P2 P 0.01198 0.28670 0.50191 1.00000
  P3 P 0.28670 0.01198 0.00191 1.00000
  P4 P 0.98802 0.71330 0.49809 1.00000
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