La7(Pm3Tm8)2

Alexandria ALEX

Alex-ID: agm005719086 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

La7(Pm3Tm8)2

Alex-ID

agm005719086

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

1,020.45

Å³

Cell a

11.3006

Cell b

11.3006

Cell c

11.3006

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La7(Pm3Tm8)2

7.00 · 24.1%

6.00 · 20.7%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.2568

eV/atom

Formation energy

0.2490

eV/atom

Corrected total energy

-127.3178

Raw total energy

-127.3178

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

47.3664

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A6B7C16_1_spg225

Decomposition

PmTm2 LaPm LaTm2

Computed at

2023-07-01 04:18:47.085664

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: agm005719086).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005719086
data_agm005719086
_cell_length_a     11.30062
_cell_length_b     11.30063
_cell_length_c     11.30062
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1020.45159
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.50000 1.00000
  La5 La 0.50000 0.00000 0.00000 1.00000
  La6 La 0.00000 0.00000 0.50000 1.00000
  La7 La 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.25495 0.74505 0.25495 1.00000
  Pm2 Pm 0.74505 0.25495 0.74505 1.00000
  Pm3 Pm 0.74505 0.25495 0.25495 1.00000
  Pm4 Pm 0.25495 0.74505 0.74505 1.00000
  Pm5 Pm 0.74505 0.74505 0.25495 1.00000
  Pm6 Pm 0.25495 0.25495 0.74505 1.00000
  Tm1 Tm 0.87010 0.87010 0.38971 1.00000
  Tm2 Tm 0.87010 0.87010 0.87010 1.00000
  Tm3 Tm 0.87010 0.38971 0.87010 1.00000
  Tm4 Tm 0.38971 0.87010 0.87010 1.00000
  Tm5 Tm 0.12990 0.12990 0.12990 1.00000
  Tm6 Tm 0.12990 0.12990 0.61029 1.00000
  Tm7 Tm 0.12990 0.61029 0.12990 1.00000
  Tm8 Tm 0.61029 0.12990 0.12990 1.00000
  Tm9 Tm 0.65310 0.65310 0.04071 1.00000
  Tm10 Tm 0.65310 0.65310 0.65310 1.00000
  Tm11 Tm 0.65310 0.04071 0.65310 1.00000
  Tm12 Tm 0.04071 0.65310 0.65310 1.00000
  Tm13 Tm 0.34690 0.34690 0.34690 1.00000
  Tm14 Tm 0.34690 0.34690 0.95929 1.00000
  Tm15 Tm 0.34690 0.95929 0.34690 1.00000
  Tm16 Tm 0.95929 0.34690 0.34690 1.00000

Get direct link