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Tb2Pm2Er5

Alexandria ALEX

Alex-ID: agm009689072 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Pm2Er5
Alex-ID
agm009689072
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.19
ų
Cell a
3.5469
Å
Cell b
7.9554
Å
Cell c
10.6196
Å
α angle
102.98
°
β angle
90.04
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Er5
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-41.4024
eV
Raw total energy
-41.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4221
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Pm2Er7 Tb5Er4 Tb5Pm3

Computed at

2024-05-27 20:58:44.576807

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: agm009689072).

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 agm009689072
data_agm009689072
_cell_length_a     3.54686
_cell_length_b     7.95544
_cell_length_c     10.61963
_cell_angle_alpha  102.98477
_cell_angle_beta   90.03600
_cell_angle_gamma  102.91745
_cell_volume       284.19280
_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 0.99998 0.99963 0.33380 1.00000
  Tb2 Tb 0.00002 0.00037 0.66620 1.00000
  Pm1 Pm 0.66691 0.33325 0.22177 1.00000
  Pm2 Pm 0.33309 0.66675 0.77823 1.00000
  Er1 Er 0.66642 0.33293 0.88901 1.00000
  Er2 Er 0.33358 0.66707 0.11099 1.00000
  Er3 Er 0.66627 0.33296 0.55559 1.00000
  Er4 Er 0.33373 0.66704 0.44441 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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