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RbMgAlP2

Alexandria ALEX

Alex-ID: agm024288397 · Space group: C2/m (#12)

Basic Information

Formula
RbMgAlP2
Alex-ID
agm024288397
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.91
ų
Cell a
7.0920
Å
Cell b
7.0920
Å
Cell c
10.6034
Å
α angle
60.89
°
β angle
119.11
°
γ angle
146.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgAlP2
Rb
2.00 · 20.0%
Mg
2.00 · 20.0%
Al
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.6132
eV/atom
Corrected total energy
-40.3865
eV
Raw total energy
-40.3865
eV

Electronic Structure

Indirect band gap
1.5680
eV
Direct band gap
1.6238
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

RbMgP AlP

Computed at

2025-01-02 16:52:26

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: agm024288397).

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 agm024288397
data_agm024288397
_cell_length_a     7.09198
_cell_length_b     7.09198
_cell_length_c     10.60337
_cell_angle_alpha  60.88855
_cell_angle_beta   119.11145
_cell_angle_gamma  146.44186
_cell_volume       253.90679
_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
  Rb1 Rb 0.16950 0.83050 0.62149 1.00000
  Rb2 Rb 0.83050 0.16950 0.37851 1.00000
  Mg1 Mg 0.64943 0.35057 0.92452 1.00000
  Mg2 Mg 0.35057 0.64943 0.07548 1.00000
  Al1 Al 0.96498 0.03502 0.82820 1.00000
  Al2 Al 0.03502 0.96498 0.17180 1.00000
  P1 P 0.54498 0.45502 0.30498 1.00000
  P2 P 0.45502 0.54498 0.69502 1.00000
  P3 P 0.15460 0.84540 0.06583 1.00000
  P4 P 0.84540 0.15460 0.93417 1.00000
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