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PrMnTe2ClO6

Alexandria ALEX

Alex-ID: agm010889686 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PrMnTe2ClO6
Alex-ID
agm010889686
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.05
ų
Cell a
7.2095
Å
Cell b
7.3307
Å
Cell c
8.4073
Å
α angle
87.50
°
β angle
107.61
°
γ angle
113.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMnTe2ClO6
Pr
2.00 · 9.1%
Mn
2.00 · 9.1%
Te
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.1762
eV/atom
Corrected total energy
-150.3574
eV
Raw total energy
-138.5682
eV

Electronic Structure

Indirect band gap
2.8684
eV
Direct band gap
2.9143
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Pr11Te16ClO48 Mn2TeCl2O3 Mn5Te4(ClO6)2

Computed at

2024-10-25 17:29:44.852821

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: agm010889686).

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 agm010889686
data_agm010889686
_cell_length_a     7.20955
_cell_length_b     7.33071
_cell_length_c     8.40730
_cell_angle_alpha  87.49792
_cell_angle_beta   107.61144
_cell_angle_gamma  113.44305
_cell_volume       387.05292
_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
  Pr1 Pr 0.81052 0.16632 0.47283 1.00000
  Pr2 Pr 0.18948 0.83368 0.52717 1.00000
  Mn1 Mn 0.19606 0.90568 0.02334 1.00000
  Mn2 Mn 0.80394 0.09432 0.97666 1.00000
  Te1 Te 0.80917 0.53556 0.17029 1.00000
  Te2 Te 0.19083 0.46444 0.82971 1.00000
  Te3 Te 0.71764 0.71651 0.68536 1.00000
  Te4 Te 0.28236 0.28349 0.31464 1.00000
  Cl1 Cl 0.44223 0.14664 0.83613 1.00000
  Cl2 Cl 0.55777 0.85336 0.16387 1.00000
  O1 O 0.11999 0.69032 0.82150 1.00000
  O2 O 0.18113 0.46972 0.60143 1.00000
  O3 O 0.45071 0.13530 0.39524 1.00000
  O4 O 0.88001 0.30968 0.17850 1.00000
  O5 O 0.06924 0.09366 0.39071 1.00000
  O6 O 0.17219 0.17571 0.08698 1.00000
  O7 O 0.09184 0.73376 0.22182 1.00000
  O8 O 0.81887 0.53028 0.39857 1.00000
  O9 O 0.90816 0.26624 0.77818 1.00000
  O10 O 0.54929 0.86470 0.60476 1.00000
  O11 O 0.82781 0.82429 0.91302 1.00000
  O12 O 0.93076 0.90634 0.60929 1.00000
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