Navigation

HEAS Data Platform · Materials Science Database

Ca2MoPN5

Alexandria ALEX

Alex-ID: agm005163299 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2MoPN5
Alex-ID
agm005163299
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
229.11
ų
Cell a
3.0513
Å
Cell b
7.0049
Å
Cell c
10.9829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MoPN5
Ca
4.00 · 22.2%
Mo
2.00 · 11.1%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.9125
eV/atom
Corrected total energy
-136.4398
eV
Raw total energy
-136.4398
eV

Electronic Structure

Indirect band gap
1.2148
eV
Direct band gap
1.2834
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ca2PN3 MoN2

Computed at

2023-01-16 21:19:35.898401

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: agm005163299).

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 agm005163299
data_agm005163299
_cell_length_a     3.05126
_cell_length_b     7.00494
_cell_length_c     10.98287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.57946
_cell_volume       229.11154
_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
  Ca1 Ca 0.86348 0.72696 0.82833 1.00000
  Ca2 Ca 0.07995 0.15989 0.65532 1.00000
  Ca3 Ca 0.13652 0.27304 0.32833 1.00000
  Ca4 Ca 0.92005 0.84011 0.15532 1.00000
  Mo1 Mo 0.78011 0.56023 0.54842 1.00000
  Mo2 Mo 0.21989 0.43977 0.04842 1.00000
  P1 P 0.56459 0.12919 0.91674 1.00000
  P2 P 0.43541 0.87081 0.41674 1.00000
  N1 N 0.34625 0.69249 0.00667 1.00000
  N2 N 0.68603 0.37206 0.91244 1.00000
  N3 N 0.50524 0.01048 0.79266 1.00000
  N4 N 0.29074 0.58149 0.66292 1.00000
  N5 N 0.95239 0.90478 0.50047 1.00000
  N6 N 0.65375 0.30751 0.50667 1.00000
  N7 N 0.31397 0.62794 0.41244 1.00000
  N8 N 0.49476 0.98952 0.29266 1.00000
  N9 N 0.70926 0.41851 0.16292 1.00000
  N10 N 0.04761 0.09522 0.00047 1.00000
Get direct link