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CaAc2PmTe5

Alexandria ALEX

Alex-ID: agm005174048 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaAc2PmTe5
Alex-ID
agm005174048
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
378.05
ų
Cell a
5.6788
Å
Cell b
5.6788
Å
Cell c
11.7230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2PmTe5
Ca
1.00 · 11.1%
Ac
2.00 · 22.2%
Pm
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4931
eV/atom
Formation energy
-1.0871
eV/atom
Corrected total energy
-40.4616
eV
Raw total energy
-40.4616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5544
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Ac2Te3 CaTe PmTe

Computed at

2023-01-21 06:32:08.349865

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: agm005174048).

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 agm005174048
data_agm005174048
_cell_length_a     5.67877
_cell_length_b     5.67877
_cell_length_c     11.72300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.04849
_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 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.30254 1.00000
  Ac2 Ac 0.50000 0.50000 0.69746 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.75641 1.00000
  Te4 Te 0.00000 0.00000 0.24359 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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