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Ca(Th2Fe)4

Alexandria ALEX

Alex-ID: agm097805136 · Space group: Pm (#6)

Basic Information

Formula
Ca(Th2Fe)4
Alex-ID
agm097805136
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
333.09
ų
Cell a
3.6648
Å
Cell b
10.4135
Å
Cell c
9.9257
Å
α angle
61.56
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Th2Fe)4
Ca
1.00 · 7.7%
Th
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.0260
eV/atom
Corrected total energy
-95.5697
eV
Raw total energy
-95.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
16.6533
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Th2Fe7 Ca Th7Fe3

Computed at

2025-06-07 07:52:54

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: agm097805136).

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 agm097805136
data_agm097805136
_cell_length_a     3.66475
_cell_length_b     10.41352
_cell_length_c     9.92573
_cell_angle_alpha  61.56160
_cell_angle_beta   90.00685
_cell_angle_gamma  90.00799
_cell_volume       333.08612
_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 0.57681 0.01415 0.02242 1.00000
  Th1 Th 0.07707 0.06700 0.31984 1.00000
  Th2 Th 0.57725 0.69172 0.99823 1.00000
  Th3 Th 0.07703 0.69001 0.68593 1.00000
  Th4 Th 0.07664 0.33285 0.68486 1.00000
  Th5 Th 0.07693 0.68770 0.32951 1.00000
  Th6 Th 0.57640 0.37628 0.35360 1.00000
  Th7 Th 0.57691 0.37249 0.97703 1.00000
  Th8 Th 0.57743 0.01746 0.64932 1.00000
  Fe1 Fe 0.07716 0.89180 0.85706 1.00000
  Fe2 Fe 0.07682 0.45982 0.12042 1.00000
  Fe3 Fe 0.57651 0.54643 0.57739 1.00000
  Fe4 Fe 0.57706 0.85229 0.42439 1.00000
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