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HEAS Data Platform · Materials Science Database

La4Er2Tm5

Alexandria ALEX

Alex-ID: agm005646127 · Space group: C2/m (#12)

Basic Information

Formula
La4Er2Tm5
Alex-ID
agm005646127
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.70
ų
Cell a
3.6590
Å
Cell b
9.5787
Å
Cell c
12.0713
Å
α angle
66.90
°
β angle
81.27
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Er2Tm5
La
4.00 · 36.4%
Er
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
0.0508
eV/atom
Corrected total energy
-50.6341
eV
Raw total energy
-50.6341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4646
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A2B4C5_723_spg12

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2023-06-24 09:03:18.580984

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: agm005646127).

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 agm005646127
data_agm005646127
_cell_length_a     3.65896
_cell_length_b     9.57867
_cell_length_c     12.07132
_cell_angle_alpha  66.90063
_cell_angle_beta   81.27184
_cell_angle_gamma  67.56362
_cell_volume       359.69735
_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 0.20034 0.11791 0.36418 1.00000
  La2 La 0.66712 0.29200 0.07994 1.00000
  La3 La 0.79966 0.88209 0.63582 1.00000
  La4 La 0.33288 0.70800 0.92006 1.00000
  Er1 Er 0.83480 0.55329 0.22388 1.00000
  Er2 Er 0.16520 0.44671 0.77612 1.00000
  Tm1 Tm 0.99578 0.12951 0.74917 1.00000
  Tm2 Tm 0.00422 0.87049 0.25083 1.00000
  Tm3 Tm 0.59235 0.65775 0.49958 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.40765 0.34225 0.50042 1.00000
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