Navigation

HEAS Data Platform · Materials Science Database

Tm3Ag

Alexandria ALEX

Alex-ID: agm003296557 · Space group: I-4 (#82)

Basic Information

Formula
Tm3Ag
Alex-ID
agm003296557
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
438.71
ų
Cell a
6.0728
Å
Cell b
9.0256
Å
Cell c
9.0256
Å
α angle
83.50
°
β angle
70.34
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ag
Tm
12.00 · 75.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.0686
eV/atom
Corrected total energy
-66.1611
eV
Raw total energy
-66.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1169
Total magnetisation
2.0414
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

TmAg Tm

Computed at

2022-01-17 09:03:32.936464

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: agm003296557).

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 agm003296557
data_agm003296557
_cell_length_a     6.07283
_cell_length_b     9.02561
_cell_length_c     9.02561
_cell_angle_alpha  83.50135
_cell_angle_beta   70.34096
_cell_angle_gamma  70.34096
_cell_volume       438.71218
_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 0.36492 0.99715 0.80863 1.00000
  Tm2 Tm 0.17070 0.00285 0.19137 1.00000
  Tm3 Tm 0.82645 0.80863 0.00285 1.00000
  Tm4 Tm 0.63793 0.19137 0.99715 1.00000
  Tm5 Tm 0.50475 0.35333 0.64163 1.00000
  Tm6 Tm 0.49971 0.64667 0.35837 1.00000
  Tm7 Tm 0.85362 0.64163 0.64667 1.00000
  Tm8 Tm 0.14192 0.35837 0.35333 1.00000
  Tm9 Tm 0.97167 0.99552 0.59411 1.00000
  Tm10 Tm 0.56131 0.00448 0.40589 1.00000
  Tm11 Tm 0.43422 0.59411 0.00448 1.00000
  Tm12 Tm 0.03281 0.40589 0.99552 1.00000
  Ag1 Ag 0.00565 0.28783 0.70489 1.00000
  Ag2 Ag 0.99836 0.71217 0.29511 1.00000
  Ag3 Ag 0.28947 0.70489 0.71217 1.00000
  Ag4 Ag 0.70653 0.29511 0.28783 1.00000
Get direct link