Navigation

HEAS Data Platform · Materials Science Database

Tm4FeAg

Alexandria ALEX

Alex-ID: agm005806962 · Space group: C2/c (#15)

Basic Information

Formula
Tm4FeAg
Alex-ID
agm005806962
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
293.48
ų
Cell a
5.9891
Å
Cell b
7.3846
Å
Cell c
7.3846
Å
α angle
111.13
°
β angle
98.72
°
γ angle
98.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4FeAg
Tm
8.00 · 66.7%
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-60.1351
eV
Raw total energy
-60.1351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.6007
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tm6Fe2Ag Tm TmAg

Computed at

2023-07-28 05:40:27.767573

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: agm005806962).

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 agm005806962
data_agm005806962
_cell_length_a     5.98906
_cell_length_b     7.38464
_cell_length_c     7.38464
_cell_angle_alpha  111.12866
_cell_angle_beta   98.72405
_cell_angle_gamma  98.72405
_cell_volume       293.48159
_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 0.90496 0.63422 0.79337 1.00000
  Tm2 Tm 0.03974 0.93561 0.26948 1.00000
  Tm3 Tm 0.59504 0.20663 0.36578 1.00000
  Tm4 Tm 0.46026 0.73052 0.06439 1.00000
  Tm5 Tm 0.53974 0.26948 0.93561 1.00000
  Tm6 Tm 0.40496 0.79337 0.63422 1.00000
  Tm7 Tm 0.96026 0.06439 0.73052 1.00000
  Tm8 Tm 0.09504 0.36578 0.20663 1.00000
  Fe1 Fe 0.25000 0.99851 0.00149 1.00000
  Fe2 Fe 0.75000 0.00149 0.99851 1.00000
  Ag1 Ag 0.75000 0.62850 0.37150 1.00000
  Ag2 Ag 0.25000 0.37150 0.62850 1.00000
Get direct link