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Ca3MgP

Alexandria ALEX

Alex-ID: agm003100281 · Space group: Cm (#8)

Basic Information

Formula
Ca3MgP
Alex-ID
agm003100281
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
300.66
ų
Cell a
3.9261
Å
Cell b
11.9676
Å
Cell c
6.7208
Å
α angle
85.07
°
β angle
107.06
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgP
P
2.00 · 20.0%
Mg
2.00 · 20.0%
Ca
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.5182
eV/atom
Corrected total energy
-31.2034
eV
Raw total energy
-31.2034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.6854
Total magnetisation
0.7046
μB

Additional Information

Prototype ID

ABC3_2788_spg8

Decomposition

Ca5P3 CaMg2 Ca

Computed at

2016-03-10 06:02:58

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: agm003100281).

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 agm003100281
data_agm003100281
_cell_length_a     3.92609
_cell_length_b     11.96762
_cell_length_c     6.72083
_cell_angle_alpha  85.06533
_cell_angle_beta   107.06183
_cell_angle_gamma  90.01150
_cell_volume       300.66392
_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
  P1 P 0.85218 0.37148 0.14318 1.00000
  P2 P 0.12515 0.14171 0.68847 1.00000
  Mg1 Mg 0.95409 0.77106 0.34497 1.00000
  Mg2 Mg 0.28303 0.87162 0.00140 1.00000
  Ca1 Ca 0.19051 0.38144 0.82046 1.00000
  Ca2 Ca 0.48846 0.25611 0.41571 1.00000
  Ca3 Ca 0.41809 0.53543 0.27394 1.00000
  Ca4 Ca 0.67515 0.67247 0.78737 1.00000
  Ca5 Ca 0.56065 0.97489 0.55854 1.00000
  Ca6 Ca 0.78850 0.12173 0.01463 1.00000
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