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ErTm3Mg

Alexandria ALEX

Alex-ID: agm005756923 · Space group: P2_1/m (#11)

Basic Information

Formula
ErTm3Mg
Alex-ID
agm005756923
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
287.32
ų
Cell a
5.4022
Å
Cell b
9.3701
Å
Cell c
6.4812
Å
α angle
118.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Mg
Er
2.00 · 20.0%
Tm
6.00 · 60.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-38.8727
eV
Raw total energy
-38.8727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
14.3648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4955_spg11

Decomposition

ErTmMg Tm2Mg ErTm5

Computed at

2023-07-04 16:46:44.847613

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: agm005756923).

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 agm005756923
data_agm005756923
_cell_length_a     5.40222
_cell_length_b     9.37015
_cell_length_c     6.48115
_cell_angle_alpha  118.86103
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.32431
_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 0.25000 0.93402 0.55673 1.00000
  Er2 Er 0.75000 0.06598 0.44327 1.00000
  Tm1 Tm 0.25000 0.14425 0.18549 1.00000
  Tm2 Tm 0.75000 0.85575 0.81451 1.00000
  Tm3 Tm 0.75000 0.43938 0.56333 1.00000
  Tm4 Tm 0.25000 0.56062 0.43667 1.00000
  Tm5 Tm 0.25000 0.35378 0.81368 1.00000
  Tm6 Tm 0.75000 0.64622 0.18632 1.00000
  Mg1 Mg 0.75000 0.25207 0.00488 1.00000
  Mg2 Mg 0.25000 0.74793 0.99512 1.00000
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