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Ac2ErMnTe5

Alexandria ALEX

Alex-ID: agm005160710 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2ErMnTe5
Alex-ID
agm005160710
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
586.68
ų
Cell a
4.5130
Å
Cell b
9.9994
Å
Cell c
13.3449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ErMnTe5
Ac
4.00 · 22.2%
Er
2.00 · 11.1%
Mn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-1.2342
eV/atom
Corrected total energy
-97.5304
eV
Raw total energy
-97.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
7.9740
Total magnetisation
8.3723
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

AcErTe3 AcTe2 Mn

Computed at

2023-01-16 11:07:11.803691

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: agm005160710).

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 agm005160710
data_agm005160710
_cell_length_a     4.51297
_cell_length_b     9.99945
_cell_length_c     13.34488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04176
_cell_volume       586.68400
_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 0.87600 0.75200 0.81234 1.00000
  Ac2 Ac 0.11694 0.23388 0.69088 1.00000
  Ac3 Ac 0.12400 0.24800 0.31234 1.00000
  Ac4 Ac 0.88306 0.76612 0.19088 1.00000
  Er1 Er 0.80782 0.61565 0.51000 1.00000
  Er2 Er 0.19218 0.38435 0.01000 1.00000
  Mn1 Mn 0.57038 0.14077 0.95376 1.00000
  Mn2 Mn 0.42962 0.85923 0.45376 1.00000
  Te1 Te 0.35205 0.70411 0.00315 1.00000
  Te2 Te 0.69480 0.38960 0.85189 1.00000
  Te3 Te 0.50155 0.00309 0.77898 1.00000
  Te4 Te 0.29274 0.58548 0.66680 1.00000
  Te5 Te 0.95854 0.91707 0.55616 1.00000
  Te6 Te 0.64795 0.29589 0.50315 1.00000
  Te7 Te 0.30520 0.61040 0.35189 1.00000
  Te8 Te 0.49845 0.99691 0.27898 1.00000
  Te9 Te 0.70726 0.41452 0.16680 1.00000
  Te10 Te 0.04146 0.08293 0.05616 1.00000
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