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Na3MgPCO7

Alexandria ALEX

Alex-ID: agm010972273 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na3MgPCO7
Alex-ID
agm010972273
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
337.05
ų
Cell a
6.8481
Å
Cell b
5.4923
Å
Cell c
9.0367
Å
α angle
82.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgPCO7
Na
6.00 · 23.1%
Mg
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-2.5092
eV/atom
Corrected total energy
-175.0249
eV
Raw total energy
-165.1928
eV

Electronic Structure

Indirect band gap
4.1269
eV
Direct band gap
4.1525
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3E7_32_spg4

Decomposition

Na3MgPCO7

Computed at

2024-11-14 07:33:55.347510

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: agm010972273).

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 agm010972273
data_agm010972273
_cell_length_a     6.84813
_cell_length_b     5.49232
_cell_length_c     9.03668
_cell_angle_alpha  82.58892
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.04947
_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
  Na1 Na 0.85344 0.15603 0.43188 1.00000
  Na2 Na 0.97689 0.64538 0.19583 1.00000
  Na3 Na 0.24195 0.16545 0.16165 1.00000
  Na4 Na 0.74195 0.83455 0.83835 1.00000
  Na5 Na 0.47689 0.35462 0.80417 1.00000
  Na6 Na 0.35344 0.84397 0.56812 1.00000
  Mg1 Mg 0.51213 0.63002 0.21312 1.00000
  Mg2 Mg 0.01213 0.36998 0.78688 1.00000
  P1 P 0.73832 0.16714 0.08478 1.00000
  P2 P 0.23832 0.83286 0.91522 1.00000
  C1 C 0.24598 0.39236 0.47625 1.00000
  C2 C 0.74598 0.60764 0.52375 1.00000
  O1 O 0.30240 0.57463 0.37771 1.00000
  O2 O 0.72698 0.56587 0.38552 1.00000
  O3 O 0.20813 0.18019 0.43638 1.00000
  O4 O 0.55636 0.31309 0.12950 1.00000
  O5 O 0.91699 0.22618 0.17726 1.00000
  O6 O 0.27488 0.76099 0.08618 1.00000
  O7 O 0.69559 0.88584 0.11053 1.00000
  O8 O 0.19559 0.11416 0.88947 1.00000
  O9 O 0.77488 0.23901 0.91382 1.00000
  O10 O 0.41699 0.77382 0.82274 1.00000
  O11 O 0.05636 0.68691 0.87050 1.00000
  O12 O 0.70813 0.81981 0.56362 1.00000
  O13 O 0.22698 0.43413 0.61448 1.00000
  O14 O 0.80240 0.42537 0.62229 1.00000
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