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Ca2Pr2Sb2N

Alexandria ALEX

Alex-ID: agm023099890 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Pr2Sb2N
Alex-ID
agm023099890
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.24
ų
Cell a
8.9010
Å
Cell b
8.9010
Å
Cell c
8.9010
Å
α angle
148.93
°
β angle
148.93
°
γ angle
44.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Sb2N
Ca
2.00 · 28.6%
Pr
2.00 · 28.6%
Sb
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.1640
eV/atom
Corrected total energy
-37.9173
eV
Raw total energy
-37.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr5Sb3N PrSb Ca3SbN

Computed at

2025-04-18 19:43:40

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: agm023099890).

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 agm023099890
data_agm023099890
_cell_length_a     8.90102
_cell_length_b     8.90102
_cell_length_c     8.90102
_cell_angle_alpha  148.93207
_cell_angle_beta   148.93207
_cell_angle_gamma  44.51130
_cell_volume       187.24477
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.15850 0.15850 0.00000 1.00000
  Pr2 Pr 0.84150 0.84150 0.00000 1.00000
  Sb1 Sb 0.35901 0.35901 0.00000 1.00000
  Sb2 Sb 0.64099 0.64099 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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