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HEAS Data Platform · Materials Science Database

Er3ThNi4

Alexandria ALEX

Alex-ID: agm017334720 · Space group: Pmm2 (#25)

Basic Information

Formula
Er3ThNi4
Alex-ID
agm017334720
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
159.57
ų
Cell a
3.6358
Å
Cell b
4.3118
Å
Cell c
10.1785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ThNi4
Er
3.00 · 37.5%
Th
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4786
eV/atom
Corrected total energy
-48.0755
eV
Raw total energy
-48.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

ErThNi2 ErNi

Computed at

2024-12-03 12:07:23

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: agm017334720).

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 agm017334720
data_agm017334720
_cell_length_a     3.63581
_cell_length_b     4.31185
_cell_length_c     10.17852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.56917
_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 0.00000 0.86240 1.00000
  Er2 Er 0.00000 0.50000 0.13114 1.00000
  Er3 Er 0.50000 0.50000 0.64600 1.00000
  Th1 Th 0.50000 0.00000 0.36278 1.00000
  Ni1 Ni 0.50000 0.00000 0.07696 1.00000
  Ni2 Ni 0.00000 0.00000 0.57680 1.00000
  Ni3 Ni 0.00000 0.50000 0.41924 1.00000
  Ni4 Ni 0.50000 0.50000 0.92467 1.00000
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