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HEAS Data Platform · Materials Science Database

Tm4Mg5Co2

Alexandria ALEX

Alex-ID: agm003367973 · Space group: P2/m (#10)

Basic Information

Formula
Tm4Mg5Co2
Alex-ID
agm003367973
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.96
ų
Cell a
3.5220
Å
Cell b
7.8253
Å
Cell c
9.4244
Å
α angle
94.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Mg5Co2
Tm
4.00 · 36.4%
Mg
5.00 · 45.5%
Co
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.1291
eV/atom
Corrected total energy
-41.5264
eV
Raw total energy
-41.5264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.4867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

TmMg7 Tm2Mg3Co2 Tm4Mg3Co2

Computed at

2022-02-05 08:33:14.388542

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: agm003367973).

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 agm003367973
data_agm003367973
_cell_length_a     3.52198
_cell_length_b     7.82526
_cell_length_c     9.42440
_cell_angle_alpha  94.44857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.95782
_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 0.50000 0.80421 0.55486 1.00000
  Tm2 Tm 0.50000 0.16938 0.83292 1.00000
  Tm3 Tm 0.50000 0.19579 0.44514 1.00000
  Tm4 Tm 0.50000 0.83062 0.16708 1.00000
  Mg1 Mg 0.00000 0.54624 0.33448 1.00000
  Mg2 Mg 0.00000 0.17267 0.14652 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.82733 0.85348 1.00000
  Mg5 Mg 0.00000 0.45376 0.66552 1.00000
  Co1 Co 0.00000 0.06976 0.63631 1.00000
  Co2 Co 0.00000 0.93024 0.36369 1.00000
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