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La2NdErTm5

Alexandria ALEX

Alex-ID: agm005164544 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2NdErTm5
Alex-ID
agm005164544
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
592.81
ų
Cell a
5.6303
Å
Cell b
10.1864
Å
Cell c
10.7551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdErTm5
La
4.00 · 22.2%
Nd
2.00 · 11.1%
Er
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1445
eV/atom
Corrected total energy
-80.4945
eV
Raw total energy
-80.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
24.0822
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

La2Nd ErTm5

Computed at

2023-01-09 12:29:25.785337

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: agm005164544).

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 agm005164544
data_agm005164544
_cell_length_a     5.63029
_cell_length_b     10.18636
_cell_length_c     10.75515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04334
_cell_volume       592.80756
_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 0.88502 0.77003 0.81704 1.00000
  La2 La 0.11337 0.22675 0.73159 1.00000
  La3 La 0.11498 0.22997 0.31704 1.00000
  La4 La 0.88663 0.77325 0.23159 1.00000
  Nd1 Nd 0.58243 0.16485 0.96126 1.00000
  Nd2 Nd 0.41757 0.83515 0.46126 1.00000
  Er1 Er 0.79788 0.59576 0.51146 1.00000
  Er2 Er 0.20212 0.40424 0.01146 1.00000
  Tm1 Tm 0.38750 0.77500 0.01984 1.00000
  Tm2 Tm 0.71724 0.43448 0.80956 1.00000
  Tm3 Tm 0.48084 0.96167 0.73794 1.00000
  Tm4 Tm 0.29819 0.59638 0.70900 1.00000
  Tm5 Tm 0.98368 0.96737 0.52628 1.00000
  Tm6 Tm 0.61250 0.22500 0.51984 1.00000
  Tm7 Tm 0.28276 0.56552 0.30956 1.00000
  Tm8 Tm 0.51916 0.03833 0.23794 1.00000
  Tm9 Tm 0.70181 0.40362 0.20900 1.00000
  Tm10 Tm 0.01632 0.03263 0.02628 1.00000
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