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Ca3Er5Ni

Alexandria ALEX

Alex-ID: agm072486909 · Space group: P1 (#1)

Basic Information

Formula
Ca3Er5Ni
Alex-ID
agm072486909
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
293.09
ų
Cell a
6.4052
Å
Cell b
6.5373
Å
Cell c
7.4007
Å
α angle
90.25
°
β angle
106.57
°
γ angle
98.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Er5Ni
Ca
3.00 · 33.3%
Er
5.00 · 55.6%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-34.3465
eV
Raw total energy
-34.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
15.7123
Total magnetisation
0.3063
μB

Additional Information

Prototype ID

AB3C5_1332_spg8

Decomposition

Er3Ni Ca Er

Computed at

2024-09-23 19:19:10.935460

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: agm072486909).

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 agm072486909
data_agm072486909
_cell_length_a     6.40520
_cell_length_b     6.53734
_cell_length_c     7.40066
_cell_angle_alpha  90.24724
_cell_angle_beta   106.57318
_cell_angle_gamma  98.86385
_cell_volume       293.08538
_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 0.24581 0.36788 0.56594 1.00000
  Ca2 Ca 0.25346 0.38911 0.06558 1.00000
  Ca3 Ca 0.75893 0.63336 0.43998 1.00000
  Er1 Er 0.75446 0.62311 0.93565 1.00000
  Er2 Er 0.26699 0.88300 0.81760 1.00000
  Er3 Er 0.73401 0.11263 0.17919 1.00000
  Er4 Er 0.73756 0.11209 0.68566 1.00000
  Er5 Er 0.25342 0.88546 0.31432 1.00000
  Ni1 Ni 0.99715 0.99321 0.99760 1.00000
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