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AcPmSbTe

Alexandria ALEX

Alex-ID: agm005190894 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcPmSbTe
Alex-ID
agm005190894
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.62
ų
Cell a
5.3774
Å
Cell b
5.3774
Å
Cell c
12.5154
Å
α angle
77.59
°
β angle
77.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmSbTe
Ac
2.00 · 25.0%
Pm
2.00 · 25.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3785
eV/atom
Formation energy
-0.9951
eV/atom
Corrected total energy
-40.2073
eV
Raw total energy
-40.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.6073
Total magnetisation
1.0820
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Ac3SbTe2 Pm3Sb2Te

Computed at

2022-07-10 17:22:49.828191

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: agm005190894).

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 agm005190894
data_agm005190894
_cell_length_a     5.37745
_cell_length_b     5.37745
_cell_length_c     12.51543
_cell_angle_alpha  77.59429
_cell_angle_beta   77.59429
_cell_angle_gamma  60.00000
_cell_volume       303.62484
_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
  Ac1 Ac 0.79676 0.79676 0.60972 1.00000
  Ac2 Ac 0.20324 0.20324 0.39028 1.00000
  Pm1 Pm 0.61657 0.61657 0.15028 1.00000
  Pm2 Pm 0.38343 0.38343 0.84972 1.00000
  Sb1 Sb 0.10314 0.10314 0.69057 1.00000
  Sb2 Sb 0.89686 0.89686 0.30943 1.00000
  Te1 Te 0.70250 0.70250 0.89251 1.00000
  Te2 Te 0.29750 0.29750 0.10749 1.00000
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