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CsMgP

Alexandria ALEX

Alex-ID: agm003100321 · Space group: Cm (#8)

Basic Information

Formula
CsMgP
Alex-ID
agm003100321
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
223.03
ų
Cell a
5.7034
Å
Cell b
7.1613
Å
Cell c
7.1613
Å
α angle
65.99
°
β angle
107.45
°
γ angle
72.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgP
Cs
2.00 · 33.3%
P
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4584
eV/atom
Formation energy
-0.1616
eV/atom
Corrected total energy
-16.6915
eV
Raw total energy
-16.6915
eV

Electronic Structure

Indirect band gap
0.7569
eV
Direct band gap
0.7863
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1056_spg8

Decomposition

CsMgP

Computed at

2015-04-05 11:29:57

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: agm003100321).

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 agm003100321
data_agm003100321
_cell_length_a     5.70344
_cell_length_b     7.16127
_cell_length_c     7.16127
_cell_angle_alpha  65.98734
_cell_angle_beta   107.44775
_cell_angle_gamma  72.55225
_cell_volume       223.03090
_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 0.01710 0.79548 0.80717 1.00000
  Cs2 Cs 0.01710 0.19283 0.20452 1.00000
  P1 P 0.97707 0.35377 0.64623 1.00000
  P2 P 0.44561 0.11831 0.88169 1.00000
  Mg1 Mg 0.64076 0.73521 0.26479 1.00000
  Mg2 Mg 0.46933 0.43459 0.56541 1.00000
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