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TbTm(MnAl2)8

Alexandria ALEX

Alex-ID: agm010495239 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbTm(MnAl2)8
Alex-ID
agm010495239
Elements
4
Sites
26
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
409.92
ų
Cell a
6.8659
Å
Cell b
6.8659
Å
Cell c
12.7484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm(MnAl2)8
Tb
1.00 · 3.8%
Tm
1.00 · 3.8%
Mn
8.00 · 30.8%
Al
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.1716
eV/atom
Corrected total energy
-146.8513
eV
Raw total energy
-146.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.3585
Total magnetisation
19.4505
μB

Additional Information

Prototype ID

ABC8D16_2_spg65

Decomposition

Tb(MnAl2)4 Tm(MnAl2)4

Computed at

2024-06-24 11:54:31.216619

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: agm010495239).

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 agm010495239
data_agm010495239
_cell_length_a     6.86587
_cell_length_b     6.86587
_cell_length_c     12.74838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.99209
_cell_volume       409.91546
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.32246 0.67754 0.32186 1.00000
  Mn2 Mn 0.82283 0.17717 0.82371 1.00000
  Mn3 Mn 0.67754 0.32246 0.32186 1.00000
  Mn4 Mn 0.17717 0.82283 0.82371 1.00000
  Mn5 Mn 0.82283 0.17717 0.17629 1.00000
  Mn6 Mn 0.32246 0.67754 0.67814 1.00000
  Mn7 Mn 0.17717 0.82283 0.17629 1.00000
  Mn8 Mn 0.67754 0.32246 0.67814 1.00000
  Al1 Al 0.37761 0.62239 0.12187 1.00000
  Al2 Al 0.87680 0.12320 0.62359 1.00000
  Al3 Al 0.12320 0.87680 0.37641 1.00000
  Al4 Al 0.62239 0.37761 0.87813 1.00000
  Al5 Al 0.87680 0.12320 0.37641 1.00000
  Al6 Al 0.37761 0.62239 0.87813 1.00000
  Al7 Al 0.62239 0.37761 0.12187 1.00000
  Al8 Al 0.12320 0.87680 0.62359 1.00000
  Al9 Al 0.24988 0.24988 0.24936 1.00000
  Al10 Al 0.75012 0.75012 0.75064 1.00000
  Al11 Al 0.75012 0.75012 0.24936 1.00000
  Al12 Al 0.24988 0.24988 0.75064 1.00000
  Al13 Al 0.50000 0.00000 0.50000 1.00000
  Al14 Al 0.00000 0.50000 0.00000 1.00000
  Al15 Al 0.00000 0.50000 0.50000 1.00000
  Al16 Al 0.50000 0.00000 0.00000 1.00000
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