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HEAS Data Platform · Materials Science Database

Er2GaNi7P3

Alexandria ALEX

Alex-ID: agm020074733 · Space group: I-4m2 (#119)

Basic Information

Formula
Er2GaNi7P3
Alex-ID
agm020074733
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
179.47
ų
Cell a
12.3362
Å
Cell b
12.3362
Å
Cell c
12.3362
Å
α angle
161.99
°
β angle
161.99
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2GaNi7P3
Er
2.00 · 15.4%
Ga
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8219
eV/atom
Corrected total energy
-79.5560
eV
Raw total energy
-79.5560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
7.9768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Er2GaNi7P3

Computed at

2024-09-22 00:28:17.282616

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: agm020074733).

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 agm020074733
data_agm020074733
_cell_length_a     12.33624
_cell_length_b     12.33624
_cell_length_c     12.33624
_cell_angle_alpha  161.98698
_cell_angle_beta   161.98698
_cell_angle_gamma  25.58143
_cell_volume       179.46662
_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 0.33853 0.33853 0.00000 1.00000
  Er2 Er 0.66147 0.66147 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.06781 0.56781 0.50000 1.00000
  Ni2 Ni 0.56706 0.06706 0.50000 1.00000
  Ni3 Ni 0.93294 0.43294 0.50000 1.00000
  Ni4 Ni 0.43219 0.93219 0.50000 1.00000
  Ni5 Ni 0.20852 0.20852 0.00000 1.00000
  Ni6 Ni 0.79148 0.79148 0.00000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.11557 0.11557 0.00000 1.00000
  P2 P 0.88443 0.88443 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
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