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Tb2Pm2Ho4Mg

Alexandria ALEX

Alex-ID: agm004569593 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm2Ho4Mg
Alex-ID
agm004569593
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.33
ų
Cell a
6.5969
Å
Cell b
9.0841
Å
Cell c
7.0613
Å
α angle
125.81
°
β angle
119.49
°
γ angle
81.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Ho4Mg
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Ho
4.00 · 44.4%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.1360
eV/atom
Corrected total energy
-37.4503
eV
Raw total energy
-37.4503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
10.9310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_217_spg2

Decomposition

Tb2Ho Tb5Pm3 TbPmHo4 TbPm5Mg6

Computed at

2022-06-19 18:55:22.762903

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: agm004569593).

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 agm004569593
data_agm004569593
_cell_length_a     6.59692
_cell_length_b     9.08405
_cell_length_c     7.06130
_cell_angle_alpha  125.80983
_cell_angle_beta   119.49436
_cell_angle_gamma  81.77232
_cell_volume       292.32842
_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 0.63470 0.21935 0.84690 1.00000
  Tb2 Tb 0.36530 0.78065 0.15310 1.00000
  Pm1 Pm 0.29958 0.81832 0.64795 1.00000
  Pm2 Pm 0.70042 0.18168 0.35205 1.00000
  Ho1 Ho 0.80713 0.64863 0.99357 1.00000
  Ho2 Ho 0.76119 0.60306 0.46056 1.00000
  Ho3 Ho 0.19287 0.35137 0.00643 1.00000
  Ho4 Ho 0.23881 0.39694 0.53944 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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