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LaPm2TeO8

Alexandria ALEX

Alex-ID: agm004901082 · Space group: Cmmm (#65)

Basic Information

Formula
LaPm2TeO8
Alex-ID
agm004901082
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.05
ų
Cell a
5.1425
Å
Cell b
5.1439
Å
Cell c
7.2229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2TeO8
La
1.00 · 8.3%
Pm
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-2.9114
eV/atom
Corrected total energy
-92.1729
eV
Raw total energy
-86.5545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
5.7249
Total magnetisation
0.9260
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Pm6TeO12 Pm2TeO6 La2TeO6 PmO8

Computed at

2023-01-07 16:21:55.111971

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: agm004901082).

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 agm004901082
data_agm004901082
_cell_length_a     5.14252
_cell_length_b     5.14387
_cell_length_c     7.22287
_cell_angle_alpha  89.99886
_cell_angle_beta   89.99928
_cell_angle_gamma  90.70743
_cell_volume       191.04803
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50001 0.50002 0.75867 1.00000
  Pm2 Pm 0.49999 0.49998 0.24133 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17990 0.81890 0.20046 1.00000
  O2 O 0.72940 0.73058 0.00001 1.00000
  O3 O 0.82009 0.18110 0.20046 1.00000
  O4 O 0.82010 0.18110 0.79954 1.00000
  O5 O 0.27060 0.26942 0.99999 1.00000
  O6 O 0.17991 0.81890 0.79954 1.00000
  O7 O 0.68540 0.68668 0.50000 1.00000
  O8 O 0.31460 0.31332 0.50000 1.00000
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