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Ac4MnHI2

Alexandria ALEX

Alex-ID: agm007457399 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4MnHI2
Alex-ID
agm007457399
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.29
ų
Cell a
4.2463
Å
Cell b
7.1464
Å
Cell c
8.9763
Å
α angle
75.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4MnHI2
Ac
4.00 · 50.0%
Mn
1.00 · 12.5%
H
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2269
eV/atom
Formation energy
-0.4441
eV/atom
Corrected total energy
-35.4962
eV
Raw total energy
-35.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.5008
Total magnetisation
0.7271
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

AcHI2 Ac Mn

Computed at

2024-03-16 09:53:51.009079

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: agm007457399).

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 agm007457399
data_agm007457399
_cell_length_a     4.24628
_cell_length_b     7.14641
_cell_length_c     8.97631
_cell_angle_alpha  75.14554
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.28867
_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 0.73774 0.81314 1.00000
  Ac2 Ac 0.50000 0.26226 0.18686 1.00000
  Ac3 Ac 0.00000 0.75859 0.18503 1.00000
  Ac4 Ac 0.00000 0.24141 0.81497 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
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