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Tm(BeNi2)4

Alexandria ALEX

Alex-ID: agm003672151 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(BeNi2)4
Alex-ID
agm003672151
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.93
ų
Cell a
4.5430
Å
Cell b
5.9968
Å
Cell c
5.9968
Å
α angle
81.75
°
β angle
67.74
°
γ angle
67.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(BeNi2)4
Tm
1.00 · 7.7%
Be
4.00 · 30.8%
Ni
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-70.4564
eV
Raw total energy
-70.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Tm2Ni7 TmNi5 BeNi

Computed at

2022-04-28 17:11:54.628219

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: agm003672151).

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 agm003672151
data_agm003672151
_cell_length_a     4.54296
_cell_length_b     5.99685
_cell_length_c     5.99685
_cell_angle_alpha  81.75111
_cell_angle_beta   67.74194
_cell_angle_gamma  67.74194
_cell_volume       139.93465
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 1.00000 0.34854 0.65146 1.00000
  Ni2 Ni 0.00000 0.65146 0.34854 1.00000
  Ni3 Ni 0.34854 0.65146 0.65146 1.00000
  Ni4 Ni 0.65146 0.34854 0.34854 1.00000
  Ni5 Ni 0.50000 0.77465 0.22535 1.00000
  Ni6 Ni 0.50000 0.22535 0.77465 1.00000
  Ni7 Ni 0.27465 0.22535 0.22535 1.00000
  Ni8 Ni 0.72535 0.77465 0.77465 1.00000
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