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TmAl3CoCu

Alexandria ALEX

Alex-ID: agm005045127 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TmAl3CoCu
Alex-ID
agm005045127
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.31
ų
Cell a
5.5068
Å
Cell b
6.1658
Å
Cell c
6.7087
Å
α angle
117.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl3CoCu
Tm
2.00 · 16.7%
Al
6.00 · 50.0%
Co
2.00 · 16.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-57.0979
eV
Raw total energy
-57.0979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.8769
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Tm3(Al3Co)4 Tm2(AlCu)5 TmAlCu AlCo

Computed at

2022-07-05 10:10:11.698957

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: agm005045127).

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 agm005045127
data_agm005045127
_cell_length_a     5.50678
_cell_length_b     6.16578
_cell_length_c     6.70867
_cell_angle_alpha  117.35732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.30772
_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 0.75000 0.27108 0.54217 1.00000
  Tm2 Tm 0.25000 0.72892 0.45783 1.00000
  Al1 Al 0.25000 0.14033 0.28066 1.00000
  Al2 Al 0.00000 0.29307 1.00000 1.00000
  Al3 Al 0.50000 0.70693 0.00000 1.00000
  Al4 Al 0.50000 0.29307 1.00000 1.00000
  Al5 Al 0.00000 0.70693 0.00000 1.00000
  Al6 Al 0.75000 0.85967 0.71934 1.00000
  Co1 Co 0.25000 0.93958 0.87915 1.00000
  Co2 Co 0.75000 0.06042 0.12085 1.00000
  Cu1 Cu 0.25000 0.35018 0.70037 1.00000
  Cu2 Cu 0.75000 0.64982 0.29963 1.00000
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