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HEAS Data Platform · Materials Science Database

Er2Th3Sc7

Alexandria ALEX

Alex-ID: agm005605653 · Space group: P2/m (#10)

Basic Information

Formula
Er2Th3Sc7
Alex-ID
agm005605653
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
330.87
ų
Cell a
3.3444
Å
Cell b
6.0159
Å
Cell c
16.9545
Å
α angle
75.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Th3Sc7
Er
2.00 · 16.7%
Th
3.00 · 25.0%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
0.1073
eV/atom
Corrected total energy
-74.4255
eV
Raw total energy
-74.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Er2Th Th Sc

Computed at

2023-06-13 16:28:55.238846

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: agm005605653).

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 agm005605653
data_agm005605653
_cell_length_a     3.34437
_cell_length_b     6.01586
_cell_length_c     16.95448
_cell_angle_alpha  75.92108
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.86510
_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 0.50000 0.63434 0.32405 1.00000
  Er2 Er 0.50000 0.36566 0.67595 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 1.00000 0.12361 0.33883 1.00000
  Th3 Th 0.00000 0.87639 0.66117 1.00000
  Sc1 Sc 0.50000 0.24744 0.49635 1.00000
  Sc2 Sc 0.50000 0.75256 0.50365 1.00000
  Sc3 Sc 0.00000 0.56326 0.16280 1.00000
  Sc4 Sc 0.00000 0.00000 0.00000 1.00000
  Sc5 Sc 1.00000 0.43674 0.83720 1.00000
  Sc6 Sc 0.50000 0.92958 0.83641 1.00000
  Sc7 Sc 0.50000 0.07042 0.16359 1.00000
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