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TbPmY5Sc2

Alexandria ALEX

Alex-ID: agm005152823 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbPmY5Sc2
Alex-ID
agm005152823
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
567.89
ų
Cell a
5.6320
Å
Cell b
11.0919
Å
Cell c
9.3987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmY5Sc2
Tb
2.00 · 11.1%
Pm
2.00 · 11.1%
Y
10.00 · 55.6%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
0.1667
eV/atom
Corrected total energy
-105.7224
eV
Raw total energy
-105.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
28.8045
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb2PmY6 Pm2Y7 Tb2Y7 Sc

Computed at

2023-01-19 13:54:08.414315

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: agm005152823).

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 agm005152823
data_agm005152823
_cell_length_a     5.63195
_cell_length_b     11.09189
_cell_length_c     9.39869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.70705
_cell_volume       567.89093
_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 0.59747 0.19493 0.91802 1.00000
  Tb2 Tb 0.40253 0.80507 0.41802 1.00000
  Pm1 Pm 0.81559 0.63118 0.51935 1.00000
  Pm2 Pm 0.18441 0.36882 0.01935 1.00000
  Y1 Y 0.38891 0.77781 0.04500 1.00000
  Y2 Y 0.73530 0.47061 0.83608 1.00000
  Y3 Y 0.46909 0.93819 0.74785 1.00000
  Y4 Y 0.30675 0.61350 0.71592 1.00000
  Y5 Y 0.99056 0.98112 0.51557 1.00000
  Y6 Y 0.61109 0.22219 0.54500 1.00000
  Y7 Y 0.26470 0.52939 0.33608 1.00000
  Y8 Y 0.53091 0.06181 0.24785 1.00000
  Y9 Y 0.69325 0.38650 0.21592 1.00000
  Y10 Y 0.00944 0.01888 0.01557 1.00000
  Sc1 Sc 0.88697 0.77394 0.82456 1.00000
  Sc2 Sc 0.13609 0.27218 0.70162 1.00000
  Sc3 Sc 0.11303 0.22606 0.32456 1.00000
  Sc4 Sc 0.86391 0.72782 0.20162 1.00000
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