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Ac2Mn(CdGe2)2

Alexandria ALEX

Alex-ID: agm004568720 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Mn(CdGe2)2
Alex-ID
agm004568720
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.35
ų
Cell a
6.6810
Å
Cell b
6.6810
Å
Cell c
6.6810
Å
α angle
90.27
°
β angle
119.85
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mn(CdGe2)2
Ac
2.00 · 22.2%
Mn
1.00 · 11.1%
Cd
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-40.7232
eV
Raw total energy
-40.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
3.4500
Total magnetisation
3.3169
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Mn3Ge AcCd11 MnGe AcGe2

Computed at

2022-06-19 16:27:01.795568

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: agm004568720).

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 agm004568720
data_agm004568720
_cell_length_a     6.68098
_cell_length_b     6.68098
_cell_length_c     6.68098
_cell_angle_alpha  90.26689
_cell_angle_beta   119.84603
_cell_angle_gamma  119.84603
_cell_volume       211.35401
_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 0.50000 0.75000 0.25000 1.00000
  Ac2 Ac 0.50000 0.25000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 1.00000 0.70793 0.70793 1.00000
  Cd2 Cd 0.00000 0.29207 0.29207 1.00000
  Ge1 Ge 0.00000 0.72596 0.27404 1.00000
  Ge2 Ge 0.45191 0.72596 0.72596 1.00000
  Ge3 Ge 0.00000 0.27404 0.72596 1.00000
  Ge4 Ge 0.54809 0.27404 0.27404 1.00000
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