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Ca2Er(NiP)2

Alexandria ALEX

Alex-ID: agm024167615 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Er(NiP)2
Alex-ID
agm024167615
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.66
ų
Cell a
11.3541
Å
Cell b
11.3541
Å
Cell c
11.3541
Å
α angle
19.85
°
β angle
19.85
°
γ angle
19.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Er(NiP)2
Ca
2.00 · 28.6%
Er
1.00 · 14.3%
Ni
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.9575
eV/atom
Corrected total energy
-37.6572
eV
Raw total energy
-37.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

CaEr(NiP)2 ErNiP Ca3P2 ErNi3

Computed at

2025-05-07 19:53:47

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: agm024167615).

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 agm024167615
data_agm024167615
_cell_length_a     11.35406
_cell_length_b     11.35406
_cell_length_c     11.35406
_cell_angle_alpha  19.85330
_cell_angle_beta   19.85330
_cell_angle_gamma  19.85330
_cell_volume       147.66419
_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 0.88629 0.88629 0.88629 1.00000
  Ca2 Ca 0.11371 0.11371 0.11371 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.38999 0.38999 0.38999 1.00000
  Ni2 Ni 0.61001 0.61001 0.61001 1.00000
  P1 P 0.27764 0.27764 0.27764 1.00000
  P2 P 0.72236 0.72236 0.72236 1.00000
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