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Ac2LaMnSe5

Alexandria ALEX

Alex-ID: agm005157283 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2LaMnSe5
Alex-ID
agm005157283
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
505.55
ų
Cell a
4.2822
Å
Cell b
9.2666
Å
Cell c
13.0948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaMnSe5
Ac
4.00 · 22.2%
La
2.00 · 11.1%
Mn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-1.6764
eV/atom
Corrected total energy
-109.7095
eV
Raw total energy
-109.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
7.6551
Total magnetisation
8.5991
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

AcLaSe3 Ac2Se3 Mn MnSe

Computed at

2023-01-16 08:49:42.501426

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: agm005157283).

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 agm005157283
data_agm005157283
_cell_length_a     4.28215
_cell_length_b     9.26656
_cell_length_c     13.09479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.35913
_cell_volume       505.55181
_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 0.87612 0.75224 0.84468 1.00000
  Ac2 Ac 0.11896 0.23792 0.69371 1.00000
  Ac3 Ac 0.12388 0.24776 0.34468 1.00000
  Ac4 Ac 0.88104 0.76208 0.19371 1.00000
  La1 La 0.82027 0.64053 0.52567 1.00000
  La2 La 0.17973 0.35947 0.02567 1.00000
  Mn1 Mn 0.54913 0.09826 0.92558 1.00000
  Mn2 Mn 0.45087 0.90174 0.42558 1.00000
  Se1 Se 0.34547 0.69094 0.01844 1.00000
  Se2 Se 0.68418 0.36837 0.85999 1.00000
  Se3 Se 0.49276 0.98552 0.75361 1.00000
  Se4 Se 0.30056 0.60112 0.68896 1.00000
  Se5 Se 0.98694 0.97389 0.51333 1.00000
  Se6 Se 0.65453 0.30906 0.51844 1.00000
  Se7 Se 0.31582 0.63163 0.35999 1.00000
  Se8 Se 0.50724 0.01448 0.25361 1.00000
  Se9 Se 0.69944 0.39888 0.18896 1.00000
  Se10 Se 0.01306 0.02611 0.01333 1.00000
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