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TbPm2DyMg

Alexandria ALEX

Alex-ID: agm005014612 · Space group: P2_1/m (#11)

Basic Information

Formula
TbPm2DyMg
Alex-ID
agm005014612
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.78
ų
Cell a
5.6306
Å
Cell b
6.1603
Å
Cell c
9.4981
Å
α angle
71.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2DyMg
Tb
2.00 · 20.0%
Pm
4.00 · 40.0%
Dy
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-40.4920
eV
Raw total energy
-40.4920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
13.0209
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

TbDy5 Tb2Pm3Dy PmMg TbPm5Mg6

Computed at

2022-07-04 14:21:32.568837

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: agm005014612).

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 agm005014612
data_agm005014612
_cell_length_a     5.63062
_cell_length_b     6.16033
_cell_length_c     9.49807
_cell_angle_alpha  71.14551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.77637
_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 0.25000 0.82461 0.00555 1.00000
  Tb2 Tb 0.75000 0.17539 0.99445 1.00000
  Pm1 Pm 0.75000 0.75079 0.79683 1.00000
  Pm2 Pm 0.25000 0.24921 0.20317 1.00000
  Pm3 Pm 0.25000 0.01846 0.60737 1.00000
  Pm4 Pm 0.75000 0.98154 0.39263 1.00000
  Dy1 Dy 0.75000 0.36180 0.60507 1.00000
  Dy2 Dy 0.25000 0.63820 0.39493 1.00000
  Mg1 Mg 0.75000 0.58195 0.19724 1.00000
  Mg2 Mg 0.25000 0.41805 0.80276 1.00000
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