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TbY2TmP4

Alexandria ALEX

Alex-ID: agm048635959 · Space group: Imma (#74)

Basic Information

Formula
TbY2TmP4
Alex-ID
agm048635959
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
362.31
ų
Cell a
8.0020
Å
Cell b
8.0020
Å
Cell c
8.0020
Å
α angle
120.00
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2TmP4
Tb
2.00 · 12.5%
Y
4.00 · 25.0%
Tm
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.6171
eV/atom
Corrected total energy
-113.2132
eV
Raw total energy
-113.2132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.6092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

YTm3P4 TbY3P4 Tb3YP4

Computed at

2025-03-09 04:58:14

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: agm048635959).

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 agm048635959
data_agm048635959
_cell_length_a     8.00204
_cell_length_b     8.00204
_cell_length_c     8.00204
_cell_angle_alpha  119.99665
_cell_angle_beta   120.00554
_cell_angle_gamma  89.99810
_cell_volume       362.31020
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  P1 P 0.75097 0.25144 0.49954 1.00000
  P2 P 0.25190 0.25144 0.00046 1.00000
  P3 P 0.74810 0.74856 0.99954 1.00000
  P4 P 0.24903 0.74856 0.50046 1.00000
  P5 P 0.25023 0.25313 0.50290 1.00000
  P6 P 0.25023 0.74733 0.99710 1.00000
  P7 P 0.74977 0.25267 0.00290 1.00000
  P8 P 0.74977 0.74687 0.49710 1.00000
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