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Ca2PaCuTe5

Alexandria ALEX

Alex-ID: agm005158049 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2PaCuTe5
Alex-ID
agm005158049
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
555.76
ų
Cell a
4.3231
Å
Cell b
9.8735
Å
Cell c
13.3442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PaCuTe5
Ca
4.00 · 22.2%
Pa
2.00 · 11.1%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.9886
eV/atom
Corrected total energy
-84.5370
eV
Raw total energy
-84.5370
eV

Electronic Structure

Indirect band gap
0.1454
eV
Direct band gap
0.2993
eV
DOS at Fermi level
3.1630
Total magnetisation
-0.1496
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PaTe3 CaTe Cu

Computed at

2023-01-21 07:01:49.140722

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: agm005158049).

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 agm005158049
data_agm005158049
_cell_length_a     4.32305
_cell_length_b     9.87350
_cell_length_c     13.34417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.64572
_cell_volume       555.76080
_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 0.88971 0.77943 0.82360 1.00000
  Ca2 Ca 0.10260 0.20521 0.67823 1.00000
  Ca3 Ca 0.11029 0.22057 0.32360 1.00000
  Ca4 Ca 0.89740 0.79479 0.17823 1.00000
  Pa1 Pa 0.80390 0.60779 0.51737 1.00000
  Pa2 Pa 0.19610 0.39221 0.01737 1.00000
  Cu1 Cu 0.57517 0.15033 0.94287 1.00000
  Cu2 Cu 0.42483 0.84967 0.44287 1.00000
  Te1 Te 0.35458 0.70916 0.00611 1.00000
  Te2 Te 0.69657 0.39314 0.85641 1.00000
  Te3 Te 0.50291 0.00582 0.77661 1.00000
  Te4 Te 0.29710 0.59419 0.67699 1.00000
  Te5 Te 0.95372 0.90744 0.54577 1.00000
  Te6 Te 0.64542 0.29084 0.50611 1.00000
  Te7 Te 0.30343 0.60686 0.35641 1.00000
  Te8 Te 0.49709 0.99418 0.27661 1.00000
  Te9 Te 0.70290 0.40581 0.17699 1.00000
  Te10 Te 0.04628 0.09256 0.04577 1.00000
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