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Ca3MgP

Alexandria ALEX

Alex-ID: agm003100307 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ca3MgP
Alex-ID
agm003100307
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
649.96
ų
Cell a
7.4330
Å
Cell b
9.1953
Å
Cell c
9.5095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgP
P
4.00 · 20.0%
Ca
12.00 · 60.0%
Mg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-57.9507
eV
Raw total energy
-57.9507
eV

Electronic Structure

Indirect band gap
0.0050
eV
Direct band gap
0.0754
eV
DOS at Fermi level
0.5540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1169_spg62

Decomposition

Ca5P3 CaMg2 Ca

Computed at

2016-02-10 13:36:06

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: agm003100307).

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 agm003100307
data_agm003100307
_cell_length_a     7.43295
_cell_length_b     9.19533
_cell_length_c     9.50953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.96194
_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 0.60279 0.25000 0.52566 1.00000
  P2 P 0.89721 0.75000 0.02566 1.00000
  P3 P 0.39721 0.75000 0.47434 1.00000
  P4 P 0.10279 0.25000 0.97434 1.00000
  Ca1 Ca 0.10123 0.93953 0.84764 1.00000
  Ca2 Ca 0.39877 0.43953 0.34764 1.00000
  Ca3 Ca 0.39877 0.06047 0.34764 1.00000
  Ca4 Ca 0.89877 0.43953 0.15236 1.00000
  Ca5 Ca 0.89877 0.06047 0.15236 1.00000
  Ca6 Ca 0.60123 0.56047 0.65236 1.00000
  Ca7 Ca 0.60123 0.93953 0.65236 1.00000
  Ca8 Ca 0.10123 0.56047 0.84764 1.00000
  Ca9 Ca 0.31441 0.25000 0.72224 1.00000
  Ca10 Ca 0.18559 0.75000 0.22224 1.00000
  Ca11 Ca 0.68559 0.75000 0.27776 1.00000
  Ca12 Ca 0.81441 0.25000 0.77776 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.50000 1.00000
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