Navigation

HEAS Data Platform · Materials Science Database

Ac6LaTm

Alexandria ALEX

Alex-ID: agm005778837 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6LaTm
Alex-ID
agm005778837
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.59
ų
Cell a
6.4104
Å
Cell b
9.2710
Å
Cell c
9.2955
Å
α angle
41.41
°
β angle
69.83
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6LaTm
Ac
6.00 · 75.0%
La
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
0.1125
eV/atom
Corrected total energy
-33.1492
eV
Raw total energy
-33.1492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
13.5710
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

La7Tm LaTm2 Ac

Computed at

2023-07-24 22:37:56.009209

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: agm005778837).

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 agm005778837
data_agm005778837
_cell_length_a     6.41043
_cell_length_b     9.27103
_cell_length_c     9.29549
_cell_angle_alpha  41.40716
_cell_angle_beta   69.82957
_cell_angle_gamma  69.77412
_cell_volume       339.58750
_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 0.24664 0.80330 0.70342 1.00000
  Ac2 Ac 0.37950 0.15498 0.08602 1.00000
  Ac3 Ac 0.87814 0.57972 0.66399 1.00000
  Ac4 Ac 0.62050 0.84502 0.91398 1.00000
  Ac5 Ac 0.75336 0.19670 0.29658 1.00000
  Ac6 Ac 0.12186 0.42028 0.33601 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Get direct link