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HEAS Data Platform · Materials Science Database

Er5Tm2Th3

Alexandria ALEX

Alex-ID: agm005602945 · Space group: C2/m (#12)

Basic Information

Formula
Er5Tm2Th3
Alex-ID
agm005602945
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.47
ų
Cell a
5.0043
Å
Cell b
6.0821
Å
Cell c
12.8018
Å
α angle
60.95
°
β angle
78.73
°
γ angle
65.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tm2Th3
Er
5.00 · 50.0%
Tm
2.00 · 20.0%
Th
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-53.7239
eV
Raw total energy
-53.7239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8873
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C5_182_spg12

Decomposition

ErTm5 ErTmTh2 Er2Th

Computed at

2023-06-16 19:29:13.784415

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: agm005602945).

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 agm005602945
data_agm005602945
_cell_length_a     5.00431
_cell_length_b     6.08210
_cell_length_c     12.80177
_cell_angle_alpha  60.95363
_cell_angle_beta   78.72878
_cell_angle_gamma  65.70743
_cell_volume       310.47125
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.19962 0.00009 0.60067 1.00000
  Er3 Er 0.80038 0.99991 0.39933 1.00000
  Er4 Er 0.69975 0.50013 0.10038 1.00000
  Er5 Er 0.30025 0.49987 0.89962 1.00000
  Tm1 Tm 0.40248 0.99435 0.20068 1.00000
  Tm2 Tm 0.59752 0.00565 0.79932 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.09904 0.50346 0.29845 1.00000
  Th3 Th 0.90096 0.49654 0.70155 1.00000
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