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La5(MnCd)2

Alexandria ALEX

Alex-ID: agm010021297 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
La5(MnCd)2
Alex-ID
agm010021297
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
528.04
ų
Cell a
9.6072
Å
Cell b
9.6072
Å
Cell c
7.8031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(MnCd)2
La
10.00 · 55.6%
Mn
4.00 · 22.2%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-89.2269
eV
Raw total energy
-89.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
21.8983
Total magnetisation
8.0147
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

La Mn LaCd

Computed at

2024-03-29 07:45:48

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: agm010021297).

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 agm010021297
data_agm010021297
_cell_length_a     9.60725
_cell_length_b     9.60725
_cell_length_c     7.80311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.84782
_cell_volume       528.03892
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.43610 0.18956 0.81390 1.00000
  La4 La 0.81044 0.56390 0.18610 1.00000
  La5 La 0.31044 0.06390 0.31390 1.00000
  La6 La 0.93610 0.68956 0.68610 1.00000
  La7 La 0.56390 0.81044 0.18610 1.00000
  La8 La 0.18956 0.43610 0.81390 1.00000
  La9 La 0.68956 0.93610 0.68610 1.00000
  La10 La 0.06390 0.31044 0.31390 1.00000
  Mn1 Mn 0.10910 0.10910 0.61208 1.00000
  Mn2 Mn 0.89090 0.89090 0.38792 1.00000
  Mn3 Mn 0.39090 0.39090 0.11208 1.00000
  Mn4 Mn 0.60910 0.60910 0.88792 1.00000
  Cd1 Cd 0.22641 0.77359 0.00000 1.00000
  Cd2 Cd 0.72641 0.27359 0.50000 1.00000
  Cd3 Cd 0.77359 0.22641 0.00000 1.00000
  Cd4 Cd 0.27359 0.72641 0.50000 1.00000
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