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AcTmNi

Alexandria ALEX

Alex-ID: agm005701643 · Space group: Immm (#71)

Basic Information

Formula
AcTmNi
Alex-ID
agm005701643
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.52
ų
Cell a
8.3075
Å
Cell b
8.3075
Å
Cell c
8.3075
Å
α angle
154.11
°
β angle
132.54
°
γ angle
54.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmNi
Ac
2.00 · 33.3%
Tm
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
-0.0450
eV/atom
Corrected total energy
-28.9979
eV
Raw total energy
-28.9979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.7267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_738_spg71

Decomposition

TmNi Ac

Computed at

2023-06-20 14:57:05.236333

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: agm005701643).

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 agm005701643
data_agm005701643
_cell_length_a     8.30750
_cell_length_b     8.30750
_cell_length_c     8.30750
_cell_angle_alpha  154.10761
_cell_angle_beta   132.54215
_cell_angle_gamma  54.84796
_cell_volume       183.52085
_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
  Ac1 Ac 0.36380 0.86380 0.50000 1.00000
  Ac2 Ac 0.63620 0.13620 0.50000 1.00000
  Tm1 Tm 0.11114 0.61114 0.50000 1.00000
  Tm2 Tm 0.88886 0.38886 0.50000 1.00000
  Ni1 Ni 0.18225 0.00000 0.18225 1.00000
  Ni2 Ni 0.81775 0.00000 0.81775 1.00000
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