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Tm4CrNi

Alexandria ALEX

Alex-ID: agm013202270 · Space group: C2/c (#15)

Basic Information

Formula
Tm4CrNi
Alex-ID
agm013202270
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.67
ų
Cell a
7.3790
Å
Cell b
7.3790
Å
Cell c
5.8840
Å
α angle
81.32
°
β angle
81.32
°
γ angle
109.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CrNi
Tm
8.00 · 66.7%
Cr
2.00 · 16.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-66.4572
eV
Raw total energy
-66.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.4751
Total magnetisation
6.3758
μB

Additional Information

Prototype ID

ABC4_1108_spg12

Decomposition

Tm3Ni Tm Cr

Computed at

2024-06-24 11:22:46.956394

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: agm013202270).

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 agm013202270
data_agm013202270
_cell_length_a     7.37904
_cell_length_b     7.37904
_cell_length_c     5.88400
_cell_angle_alpha  81.32475
_cell_angle_beta   81.32475
_cell_angle_gamma  109.90288
_cell_volume       290.67224
_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 0.38193 0.21690 0.89527 1.00000
  Tm2 Tm 0.06563 0.72410 0.04064 1.00000
  Tm3 Tm 0.78310 0.61807 0.60473 1.00000
  Tm4 Tm 0.27590 0.93437 0.45936 1.00000
  Tm5 Tm 0.72410 0.06563 0.54064 1.00000
  Tm6 Tm 0.21690 0.38193 0.39527 1.00000
  Tm7 Tm 0.93437 0.27590 0.95936 1.00000
  Tm8 Tm 0.61807 0.78310 0.10473 1.00000
  Cr1 Cr 0.37110 0.62890 0.75000 1.00000
  Cr2 Cr 0.62890 0.37110 0.25000 1.00000
  Ni1 Ni 0.00262 0.99738 0.25000 1.00000
  Ni2 Ni 0.99738 0.00262 0.75000 1.00000
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