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Ca4Tm4Hf3

Alexandria ALEX

Alex-ID: agm012013566 · Space group: Cmmm (#65)

Basic Information

Formula
Ca4Tm4Hf3
Alex-ID
agm012013566
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
323.33
ų
Cell a
17.2384
Å
Cell b
17.2384
Å
Cell c
3.3746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Tm4Hf3
Ca
4.00 · 36.4%
Tm
4.00 · 36.4%
Hf
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3452
eV/atom
Formation energy
0.3452
eV/atom
Corrected total energy
-51.9575
eV
Raw total energy
-51.9575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
18.2816
Total magnetisation
2.0099
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ca Tm Hf

Computed at

2024-06-29 00:42:05.849252

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: agm012013566).

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 agm012013566
data_agm012013566
_cell_length_a     17.23837
_cell_length_b     17.23837
_cell_length_c     3.37460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.19037
_cell_volume       323.32763
_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 0.45462 0.54538 0.00000 1.00000
  Ca2 Ca 0.54538 0.45462 0.00000 1.00000
  Ca3 Ca 0.18610 0.81390 0.50000 1.00000
  Ca4 Ca 0.81390 0.18610 0.50000 1.00000
  Tm1 Tm 0.90510 0.09490 0.00000 1.00000
  Tm2 Tm 0.71525 0.28475 0.00000 1.00000
  Tm3 Tm 0.28475 0.71525 0.00000 1.00000
  Tm4 Tm 0.09490 0.90510 0.00000 1.00000
  Hf1 Hf 0.36863 0.63137 0.50000 1.00000
  Hf2 Hf 0.63137 0.36863 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
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