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CsMgInP2

Alexandria ALEX

Alex-ID: agm020797343 · Space group: C2/m (#12)

Basic Information

Formula
CsMgInP2
Alex-ID
agm020797343
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.75
ų
Cell a
7.2830
Å
Cell b
7.2830
Å
Cell c
10.2547
Å
α angle
81.90
°
β angle
98.10
°
γ angle
145.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgInP2
Cs
2.00 · 20.0%
Mg
2.00 · 20.0%
In
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.4707
eV/atom
Corrected total energy
-36.7878
eV
Raw total energy
-36.7878
eV

Electronic Structure

Indirect band gap
1.0780
eV
Direct band gap
1.1004
eV
DOS at Fermi level
-0.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

CsMgInP2

Computed at

2024-12-31 11:24:06

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: agm020797343).

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 agm020797343
data_agm020797343
_cell_length_a     7.28298
_cell_length_b     7.28298
_cell_length_c     10.25472
_cell_angle_alpha  81.89833
_cell_angle_beta   98.10167
_cell_angle_gamma  145.23522
_cell_volume       306.75287
_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
  Cs1 Cs 0.65310 0.34690 0.15200 1.00000
  Cs2 Cs 0.34690 0.65310 0.84800 1.00000
  Mg1 Mg 0.31758 0.68242 0.43510 1.00000
  Mg2 Mg 0.68242 0.31758 0.56490 1.00000
  In1 In 0.95120 0.04880 0.32541 1.00000
  In2 In 0.04880 0.95120 0.67459 1.00000
  P1 P 0.62050 0.37950 0.79196 1.00000
  P2 P 0.37950 0.62050 0.20804 1.00000
  P3 P 0.86990 0.13010 0.55869 1.00000
  P4 P 0.13010 0.86990 0.44131 1.00000
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