Pm(ErTe2)3

Alexandria ALEX

Alex-ID: agm003569079 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Pm(ErTe2)3

Alex-ID

agm003569079

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

653.76

Å³

Cell a

4.3591

Cell b

12.4435

Cell c

12.7748

α angle

109.36

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(ErTe2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0239

eV/atom

Formation energy

-1.3832

eV/atom

Corrected total energy

-102.2429

Raw total energy

-102.2429

Electronic Structure

Indirect band gap

0.3797

Direct band gap

0.3797

DOS at Fermi level

-0.0092

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_337_spg11

Decomposition

Pm2Te3 Er2Te3

Computed at

2022-04-02 14:05:54.397389

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: agm003569079).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003569079
data_agm003569079
_cell_length_a     4.35911
_cell_length_b     12.44351
_cell_length_c     12.77484
_cell_angle_alpha  109.35943
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       653.75991
_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
  Pm1 Pm 0.75000 0.04678 0.69721 1.00000
  Pm2 Pm 0.25000 0.95322 0.30279 1.00000
  Er1 Er 0.75000 0.43480 0.83461 1.00000
  Er2 Er 0.25000 0.56520 0.16539 1.00000
  Er3 Er 0.75000 0.68296 0.50158 1.00000
  Er4 Er 0.25000 0.31704 0.49842 1.00000
  Er5 Er 0.75000 0.15586 0.08219 1.00000
  Er6 Er 0.25000 0.84414 0.91781 1.00000
  Te1 Te 0.75000 0.48240 0.61688 1.00000
  Te2 Te 0.25000 0.51760 0.38312 1.00000
  Te3 Te 0.75000 0.91562 0.09686 1.00000
  Te4 Te 0.25000 0.08438 0.90314 1.00000
  Te5 Te 0.75000 0.39177 0.06012 1.00000
  Te6 Te 0.25000 0.60823 0.93988 1.00000
  Te7 Te 0.75000 0.74265 0.27768 1.00000
  Te8 Te 0.25000 0.25735 0.72232 1.00000
  Te9 Te 0.75000 0.11474 0.46792 1.00000
  Te10 Te 0.25000 0.88526 0.53208 1.00000
  Te11 Te 0.75000 0.80486 0.74969 1.00000
  Te12 Te 0.25000 0.19514 0.25031 1.00000

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