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HEAS Data Platform · Materials Science Database

Er8Ni17P14

Alexandria ALEX

Alex-ID: agm017391311 · Space group: I4cm (#108)

Alexandria Database API

Basic Information

Formula
Er8Ni17P14
Alex-ID
agm017391311
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,101.32
ų
Cell a
12.0156
Å
Cell b
12.0156
Å
Cell c
12.0156
Å
α angle
125.80
°
β angle
125.80
°
γ angle
80.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ni17P14
Er
16.00 · 20.5%
Ni
34.00 · 43.6%
P
28.00 · 35.9%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.0043
eV/atom
Corrected total energy
-499.4730
eV
Raw total energy
-499.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B14C17_0_spg108

Decomposition

Er(NiP)2 Er7Ni17P12 ErP

Computed at

2024-08-05 01:10:22.331053

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: agm017391311).

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 agm017391311
data_agm017391311
_cell_length_a     12.01561
_cell_length_b     12.01561
_cell_length_c     12.01561
_cell_angle_alpha  125.80082
_cell_angle_beta   125.80082
_cell_angle_gamma  80.21575
_cell_volume       1101.32061
_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
  Er1 Er 0.43852 0.93852 0.02232 1.00000
  Er2 Er 0.91619 0.41619 0.97768 1.00000
  Er3 Er 0.93852 0.91619 0.50000 1.00000
  Er4 Er 0.41619 0.43852 0.50000 1.00000
  Er5 Er 0.17196 0.17196 0.00000 1.00000
  Er6 Er 0.67196 0.67196 0.00000 1.00000
  Er7 Er 0.18038 0.68038 0.50000 1.00000
  Er8 Er 0.68038 0.18038 0.50000 1.00000
  Er9 Er 0.17724 0.42233 0.74620 1.00000
  Er10 Er 0.67613 0.43104 0.25380 1.00000
  Er11 Er 0.42233 0.67613 0.24509 1.00000
  Er12 Er 0.17613 0.92233 0.24509 1.00000
  Er13 Er 0.43104 0.17724 0.75491 1.00000
  Er14 Er 0.67724 0.93104 0.75491 1.00000
  Er15 Er 0.93104 0.17613 0.25380 1.00000
  Er16 Er 0.92233 0.67724 0.74620 1.00000
  Ni1 Ni 0.85939 0.08274 0.71927 1.00000
  Ni2 Ni 0.36347 0.14012 0.28073 1.00000
  Ni3 Ni 0.08274 0.36347 0.22335 1.00000
  Ni4 Ni 0.86347 0.58274 0.22335 1.00000
  Ni5 Ni 0.14012 0.85939 0.77665 1.00000
  Ni6 Ni 0.35939 0.64012 0.77665 1.00000
  Ni7 Ni 0.64012 0.86347 0.28073 1.00000
  Ni8 Ni 0.58274 0.35939 0.71927 1.00000
  Ni9 Ni 0.67758 0.17758 0.25336 1.00000
  Ni10 Ni 0.92422 0.42422 0.74664 1.00000
  Ni11 Ni 0.17758 0.92422 0.50000 1.00000
  Ni12 Ni 0.42422 0.67758 0.50000 1.00000
  Ni13 Ni 0.42801 0.92801 0.26329 1.00000
  Ni14 Ni 0.66472 0.16472 0.73671 1.00000
  Ni15 Ni 0.92801 0.66472 0.50000 1.00000
  Ni16 Ni 0.16472 0.42801 0.50000 1.00000
  Ni17 Ni 0.76063 0.26063 0.03638 1.00000
  Ni18 Ni 0.22425 0.72425 0.96362 1.00000
  Ni19 Ni 0.26063 0.22425 0.50000 1.00000
  Ni20 Ni 0.72425 0.76063 0.50000 1.00000
  Ni21 Ni 0.18091 0.17330 0.75171 1.00000
  Ni22 Ni 0.42158 0.42920 0.24829 1.00000
  Ni23 Ni 0.17330 0.42158 0.99239 1.00000
  Ni24 Ni 0.92158 0.67330 0.99239 1.00000
  Ni25 Ni 0.42920 0.18091 0.00761 1.00000
  Ni26 Ni 0.68091 0.92920 0.00761 1.00000
  Ni27 Ni 0.92920 0.92158 0.24829 1.00000
  Ni28 Ni 0.67330 0.68091 0.75171 1.00000
  Ni29 Ni 0.17484 0.67484 0.24122 1.00000
  Ni30 Ni 0.43361 0.93361 0.75878 1.00000
  Ni31 Ni 0.67484 0.43361 0.50000 1.00000
  Ni32 Ni 0.93361 0.17484 0.50000 1.00000
  Ni33 Ni 0.00161 0.00161 0.00000 1.00000
  Ni34 Ni 0.50161 0.50161 0.00000 1.00000
  P1 P 0.24078 0.98367 0.75740 1.00000
  P2 P 0.22628 0.48339 0.24260 1.00000
  P3 P 0.98367 0.22628 0.74289 1.00000
  P4 P 0.72628 0.48367 0.74289 1.00000
  P5 P 0.48339 0.24078 0.25711 1.00000
  P6 P 0.74078 0.98339 0.25711 1.00000
  P7 P 0.98339 0.72628 0.24260 1.00000
  P8 P 0.48367 0.74078 0.75740 1.00000
  P9 P 0.93623 0.90133 0.73065 1.00000
  P10 P 0.17068 0.20558 0.26935 1.00000
  P11 P 0.90133 0.17068 0.96510 1.00000
  P12 P 0.67068 0.40133 0.96510 1.00000
  P13 P 0.20558 0.93623 0.03490 1.00000
  P14 P 0.43623 0.70558 0.03490 1.00000
  P15 P 0.70558 0.67068 0.26935 1.00000
  P16 P 0.40133 0.43623 0.73065 1.00000
  P17 P 0.37272 0.37272 0.00000 1.00000
  P18 P 0.87272 0.87272 0.00000 1.00000
  P19 P 0.95046 0.45046 0.32474 1.00000
  P20 P 0.12572 0.62572 0.67526 1.00000
  P21 P 0.45046 0.12572 0.50000 1.00000
  P22 P 0.62572 0.95046 0.50000 1.00000
  P23 P 0.36706 0.86706 0.50000 1.00000
  P24 P 0.86706 0.36706 0.50000 1.00000
  P25 P 0.62379 0.12379 0.00819 1.00000
  P26 P 0.11560 0.61560 0.99181 1.00000
  P27 P 0.12379 0.11560 0.50000 1.00000
  P28 P 0.61560 0.62379 0.50000 1.00000
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