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La7PrTm2

Alexandria ALEX

Alex-ID: agm003509596 · Space group: Cmmm (#65)

Basic Information

Formula
La7PrTm2
Alex-ID
agm003509596
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
431.57
ų
Cell a
5.8875
Å
Cell b
9.2236
Å
Cell c
9.2236
Å
α angle
120.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7PrTm2
La
7.00 · 70.0%
Pr
1.00 · 10.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5972
eV/atom
Formation energy
0.5911
eV/atom
Corrected total energy
-42.3082
eV
Raw total energy
-42.3082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.9272
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

La5Pr La9Pr LaTm2

Computed at

2022-03-13 04:05:30.574299

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: agm003509596).

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 agm003509596
data_agm003509596
_cell_length_a     5.88751
_cell_length_b     9.22360
_cell_length_c     9.22363
_cell_angle_alpha  120.50130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.56764
_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 0.75878 0.24121 1.00000
  La2 La 0.00000 0.24122 0.75879 1.00000
  La3 La 0.50000 0.06541 0.30035 1.00000
  La4 La 0.50000 0.93459 0.69965 1.00000
  La5 La 0.50000 0.30035 0.06541 1.00000
  La6 La 0.50000 0.69965 0.93459 1.00000
  La7 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.70350 0.29650 1.00000
  Tm2 Tm 0.50000 0.29650 0.70350 1.00000
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