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ErTmNi2

Alexandria ALEX

Alex-ID: agm014951817 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
ErTmNi2
Alex-ID
agm014951817
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
154.33
ų
Cell a
4.1806
Å
Cell b
5.3512
Å
Cell c
6.8986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmNi2
Er
2.00 · 25.0%
Tm
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.4946
eV/atom
Corrected total energy
-45.1607
eV
Raw total energy
-45.1607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.8564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

Er3TmNi4 TmNi

Computed at

2024-12-05 12:04:30

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: agm014951817).

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 agm014951817
data_agm014951817
_cell_length_a     4.18060
_cell_length_b     5.35120
_cell_length_c     6.89856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.32943
_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 0.00000 0.38366 0.31985 1.00000
  Er2 Er 0.00000 0.61634 0.81985 1.00000
  Tm1 Tm 0.50000 0.11605 0.68044 1.00000
  Tm2 Tm 0.50000 0.88395 0.18044 1.00000
  Ni1 Ni 0.50000 0.62306 0.53690 1.00000
  Ni2 Ni 0.50000 0.37694 0.03690 1.00000
  Ni3 Ni 0.00000 0.87867 0.46278 1.00000
  Ni4 Ni 0.00000 0.12133 0.96278 1.00000
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