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Tm4MnAg

Alexandria ALEX

Alex-ID: agm005806616 · Space group: C2/c (#15)

Basic Information

Formula
Tm4MnAg
Alex-ID
agm005806616
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.56
ų
Cell a
5.9557
Å
Cell b
7.4735
Å
Cell c
7.4735
Å
α angle
111.81
°
β angle
99.00
°
γ angle
99.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4MnAg
Tm
8.00 · 66.7%
Mn
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.0592
eV/atom
Corrected total energy
-60.5235
eV
Raw total energy
-60.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.4978
Total magnetisation
1.0843
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Tm2Mn17 Tm TmAg

Computed at

2023-07-30 09:00:14.436890

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: agm005806616).

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 agm005806616
data_agm005806616
_cell_length_a     5.95573
_cell_length_b     7.47347
_cell_length_c     7.47347
_cell_angle_alpha  111.80714
_cell_angle_beta   99.00418
_cell_angle_gamma  99.00418
_cell_volume       296.55982
_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 0.89852 0.63488 0.79240 1.00000
  Tm2 Tm 0.04244 0.93262 0.27327 1.00000
  Tm3 Tm 0.60148 0.20760 0.36512 1.00000
  Tm4 Tm 0.45756 0.72673 0.06738 1.00000
  Tm5 Tm 0.54244 0.27327 0.93262 1.00000
  Tm6 Tm 0.39852 0.79240 0.63488 1.00000
  Tm7 Tm 0.95756 0.06738 0.72673 1.00000
  Tm8 Tm 0.10148 0.36512 0.20760 1.00000
  Mn1 Mn 0.25000 0.99902 0.00098 1.00000
  Mn2 Mn 0.75000 0.00098 0.99902 1.00000
  Ag1 Ag 0.75000 0.62673 0.37327 1.00000
  Ag2 Ag 0.25000 0.37327 0.62673 1.00000
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