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Ca2Hf5Mn2

Alexandria ALEX

Alex-ID: agm009621806 · Space group: Cmce (#64)

Basic Information

Formula
Ca2Hf5Mn2
Alex-ID
agm009621806
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
430.03
ų
Cell a
9.4116
Å
Cell b
9.4116
Å
Cell c
6.9713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Hf5Mn2
Ca
4.00 · 22.2%
Hf
10.00 · 55.6%
Mn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
0.1604
eV/atom
Corrected total energy
-141.3335
eV
Raw total energy
-141.3335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.3604
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C5_51_spg11

Decomposition

Ca HfMn2 Hf

Computed at

2024-03-03 03:29:26.092198

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: agm009621806).

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 agm009621806
data_agm009621806
_cell_length_a     9.41164
_cell_length_b     9.41164
_cell_length_c     6.97128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.86161
_cell_volume       430.02905
_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
  Ca1 Ca 0.23459 0.76541 0.50000 1.00000
  Ca2 Ca 0.73459 0.26541 0.00000 1.00000
  Ca3 Ca 0.76541 0.23459 0.50000 1.00000
  Ca4 Ca 0.26541 0.73459 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.78822 0.59969 0.69094 1.00000
  Hf4 Hf 0.40031 0.21178 0.30906 1.00000
  Hf5 Hf 0.90031 0.71178 0.19094 1.00000
  Hf6 Hf 0.28822 0.09969 0.80906 1.00000
  Hf7 Hf 0.21178 0.40031 0.30906 1.00000
  Hf8 Hf 0.59969 0.78822 0.69094 1.00000
  Hf9 Hf 0.09969 0.28822 0.80906 1.00000
  Hf10 Hf 0.71178 0.90031 0.19094 1.00000
  Mn1 Mn 0.88944 0.88944 0.89137 1.00000
  Mn2 Mn 0.11056 0.11056 0.10863 1.00000
  Mn3 Mn 0.61056 0.61056 0.39137 1.00000
  Mn4 Mn 0.38944 0.38944 0.60863 1.00000
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