Navigation

HEAS Data Platform · Materials Science Database

Ac2Tb5Tm4

Alexandria ALEX

Alex-ID: agm005668288 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Tb5Tm4
Alex-ID
agm005668288
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.45
ų
Cell a
6.2379
Å
Cell b
9.5739
Å
Cell c
12.9926
Å
α angle
125.24
°
β angle
143.04
°
γ angle
70.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb5Tm4
Ac
2.00 · 18.2%
Tb
5.00 · 45.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-48.6924
eV
Raw total energy
-48.6924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

Tb5Tm4 Ac

Computed at

2023-06-22 17:04:44.403123

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: agm005668288).

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 agm005668288
data_agm005668288
_cell_length_a     6.23794
_cell_length_b     9.57389
_cell_length_c     12.99260
_cell_angle_alpha  125.24341
_cell_angle_beta   143.03747
_cell_angle_gamma  70.94515
_cell_volume       366.45303
_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
  Ac1 Ac 0.22250 0.26766 0.31537 1.00000
  Ac2 Ac 0.77750 0.73234 0.68463 1.00000
  Tb1 Tb 0.31250 0.18536 0.04324 1.00000
  Tb2 Tb 0.68750 0.81464 0.95676 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.94421 0.54632 0.13116 1.00000
  Tb5 Tb 0.05579 0.45368 0.86884 1.00000
  Tm1 Tm 0.14798 0.36246 0.59648 1.00000
  Tm2 Tm 0.85202 0.63754 0.40352 1.00000
  Tm3 Tm 0.60825 0.90815 0.23390 1.00000
  Tm4 Tm 0.39175 0.09185 0.76610 1.00000
Get direct link