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Ca3MgP

Alexandria ALEX

Alex-ID: agm003100291 · Space group: C2/m (#12)

Basic Information

Formula
Ca3MgP
Alex-ID
agm003100291
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.27
ų
Cell a
22.0541
Å
Cell b
11.2842
Å
Cell c
11.2842
Å
α angle
159.25
°
β angle
159.63
°
γ angle
20.37
°

Composition

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

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.4482
eV/atom
Corrected total energy
-30.5037
eV
Raw total energy
-30.5037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
10.3042
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3_2877_spg12

Decomposition

Ca5P3 CaMg2 Ca

Computed at

2016-02-10 18:42:20

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: agm003100291).

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 agm003100291
data_agm003100291
_cell_length_a     22.05414
_cell_length_b     11.28425
_cell_length_c     11.28425
_cell_angle_alpha  159.25088
_cell_angle_beta   159.63061
_cell_angle_gamma  20.36939
_cell_volume       301.27092
_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 0.31055 0.34737 0.65263 1.00000
  P2 P 0.68945 0.65263 0.34737 1.00000
  Ca1 Ca 0.29016 0.76887 0.23113 1.00000
  Ca2 Ca 0.70984 0.23113 0.76887 1.00000
  Ca3 Ca 0.14783 0.25963 0.74037 1.00000
  Ca4 Ca 0.85217 0.74037 0.25963 1.00000
  Ca5 Ca 0.60653 0.59472 0.40528 1.00000
  Ca6 Ca 0.39347 0.40528 0.59472 1.00000
  Mg1 Mg 0.90760 0.89091 0.10909 1.00000
  Mg2 Mg 0.09240 0.10909 0.89091 1.00000
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