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AcErTm4

Alexandria ALEX

Alex-ID: agm005735697 · Space group: C2/m (#12)

Basic Information

Formula
AcErTm4
Alex-ID
agm005735697
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.54
ų
Cell a
6.3377
Å
Cell b
8.4696
Å
Cell c
9.4402
Å
α angle
116.68
°
β angle
113.43
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcErTm4
Ac
2.00 · 16.7%
Er
2.00 · 16.7%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
0.1821
eV/atom
Corrected total energy
-50.9291
eV
Raw total energy
-50.9291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
17.8368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

ErTm2 ErTm5 Ac

Computed at

2023-07-28 05:39:15.270756

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: agm005735697).

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 agm005735697
data_agm005735697
_cell_length_a     6.33774
_cell_length_b     8.46960
_cell_length_c     9.44017
_cell_angle_alpha  116.68085
_cell_angle_beta   113.43384
_cell_angle_gamma  89.95923
_cell_volume       405.53525
_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
  Ac1 Ac 0.28824 0.21504 0.42889 1.00000
  Ac2 Ac 0.71176 0.78496 0.57111 1.00000
  Er1 Er 0.69812 0.47108 0.94216 1.00000
  Er2 Er 0.30188 0.52892 0.05784 1.00000
  Tm1 Tm 0.91170 0.32278 0.64464 1.00000
  Tm2 Tm 0.66542 0.30966 0.22744 1.00000
  Tm3 Tm 0.00016 0.18935 0.99964 1.00000
  Tm4 Tm 0.33427 0.08223 0.77150 1.00000
  Tm5 Tm 0.08830 0.67722 0.35536 1.00000
  Tm6 Tm 0.33458 0.69034 0.77256 1.00000
  Tm7 Tm 0.99984 0.81065 0.00036 1.00000
  Tm8 Tm 0.66573 0.91777 0.22850 1.00000
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