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Er3(ThMn)2

Alexandria ALEX

Alex-ID: agm008744580 · Space group: C2/m (#12)

Basic Information

Formula
Er3(ThMn)2
Alex-ID
agm008744580
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.04
ų
Cell a
6.3376
Å
Cell b
6.3376
Å
Cell c
8.6454
Å
α angle
68.46
°
β angle
68.46
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(ThMn)2
Er
3.00 · 42.9%
Th
2.00 · 28.6%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.1109
eV/atom
Corrected total energy
-46.0959
eV
Raw total energy
-46.0959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.1421
Total magnetisation
1.4410
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Er2Th Th Er2Mn17

Computed at

2024-03-06 20:34:44.600078

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: agm008744580).

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 agm008744580
data_agm008744580
_cell_length_a     6.33758
_cell_length_b     6.33758
_cell_length_c     8.64537
_cell_angle_alpha  68.45984
_cell_angle_beta   68.45984
_cell_angle_gamma  33.50704
_cell_volume       177.03960
_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 0.50000 1.00000
  Er2 Er 0.87779 0.87779 0.91933 1.00000
  Er3 Er 0.12221 0.12221 0.08067 1.00000
  Th1 Th 0.33769 0.33769 0.30226 1.00000
  Th2 Th 0.66231 0.66231 0.69774 1.00000
  Mn1 Mn 0.68877 0.68877 0.28837 1.00000
  Mn2 Mn 0.31123 0.31123 0.71163 1.00000
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