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CaTm3Zn4

Alexandria ALEX

Alex-ID: agm005950481 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTm3Zn4
Alex-ID
agm005950481
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
357.94
ų
Cell a
5.0122
Å
Cell b
7.1221
Å
Cell c
10.0269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm3Zn4
Ca
2.00 · 12.5%
Tm
6.00 · 37.5%
Zn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.3191
eV/atom
Corrected total energy
-46.1644
eV
Raw total energy
-46.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

CaTm3Zn4

Computed at

2023-09-15 17:30:16.987746

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: agm005950481).

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 agm005950481
data_agm005950481
_cell_length_a     5.01224
_cell_length_b     7.12211
_cell_length_c     10.02686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.93612
_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 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50030 0.00000 0.75000 1.00000
  Tm4 Tm 0.49970 0.00000 0.25000 1.00000
  Tm5 Tm 0.50035 0.50000 0.75000 1.00000
  Tm6 Tm 0.49965 0.50000 0.25000 1.00000
  Zn1 Zn 0.50000 0.75878 0.00000 1.00000
  Zn2 Zn 0.50000 0.75878 0.50000 1.00000
  Zn3 Zn 0.50000 0.24122 0.00000 1.00000
  Zn4 Zn 0.50000 0.24122 0.50000 1.00000
  Zn5 Zn 0.00043 0.75867 0.75000 1.00000
  Zn6 Zn 0.99957 0.75867 0.25000 1.00000
  Zn7 Zn 0.99957 0.24133 0.25000 1.00000
  Zn8 Zn 0.00043 0.24133 0.75000 1.00000
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