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Tb3PmYTm

Alexandria ALEX

Alex-ID: agm061002247 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3PmYTm
Alex-ID
agm061002247
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
386.04
ų
Cell a
9.5551
Å
Cell b
3.6009
Å
Cell c
11.9589
Å
α angle
90.00
°
β angle
110.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmYTm
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
Y
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-59.1501
eV
Raw total energy
-59.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
16.4215
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_920_spg11

Decomposition

Tb(PmY3)2 Tb5Pm3 Tb5Y YTm2

Computed at

2025-01-19 13:23:20

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: agm061002247).

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 agm061002247
data_agm061002247
_cell_length_a     9.55514
_cell_length_b     3.60085
_cell_length_c     11.95893
_cell_angle_alpha  90.00000
_cell_angle_beta   110.24924
_cell_angle_gamma  90.00000
_cell_volume       386.03631
_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
  Tb1 Tb 0.93085 0.25000 0.09597 1.00000
  Tb2 Tb 0.56815 0.75000 0.40316 1.00000
  Tb3 Tb 0.18324 0.75000 0.34588 1.00000
  Tb4 Tb 0.06915 0.75000 0.90403 1.00000
  Tb5 Tb 0.81676 0.25000 0.65412 1.00000
  Tb6 Tb 0.43185 0.25000 0.59684 1.00000
  Pm1 Pm 0.37688 0.25000 0.87443 1.00000
  Pm2 Pm 0.62312 0.75000 0.12557 1.00000
  Y1 Y 0.87649 0.25000 0.37552 1.00000
  Y2 Y 0.12351 0.75000 0.62448 1.00000
  Tm1 Tm 0.68252 0.75000 0.84683 1.00000
  Tm2 Tm 0.31748 0.25000 0.15317 1.00000
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