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LaTb3PmEr

Alexandria ALEX

Alex-ID: agm050522291 · Space group: P2_1/m (#11)

Basic Information

Formula
LaTb3PmEr
Alex-ID
agm050522291
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
395.58
ų
Cell a
9.6199
Å
Cell b
3.6296
Å
Cell c
12.0729
Å
α angle
90.00
°
β angle
110.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3PmEr
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-56.2827
eV
Raw total energy
-56.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
17.2329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

La3Tb4Pm Tb5Er LaEr2 Tb5Pm3

Computed at

2024-12-08 14:40:39

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: agm050522291).

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 agm050522291
data_agm050522291
_cell_length_a     9.61993
_cell_length_b     3.62962
_cell_length_c     12.07295
_cell_angle_alpha  90.00000
_cell_angle_beta   110.21479
_cell_angle_gamma  90.00000
_cell_volume       395.58135
_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 0.87533 0.25000 0.37335 1.00000
  La2 La 0.12467 0.75000 0.62665 1.00000
  Tb1 Tb 0.93150 0.25000 0.09492 1.00000
  Tb2 Tb 0.56548 0.75000 0.40250 1.00000
  Tb3 Tb 0.18500 0.75000 0.34572 1.00000
  Tb4 Tb 0.06850 0.75000 0.90508 1.00000
  Tb5 Tb 0.81500 0.25000 0.65428 1.00000
  Tb6 Tb 0.43452 0.25000 0.59750 1.00000
  Pm1 Pm 0.37846 0.25000 0.87691 1.00000
  Pm2 Pm 0.62154 0.75000 0.12309 1.00000
  Er1 Er 0.68307 0.75000 0.84680 1.00000
  Er2 Er 0.31693 0.25000 0.15320 1.00000
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