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PmH2ClO2

Alexandria ALEX

Alex-ID: agm077806003 · Space group: P-1 (#2)

Basic Information

Formula
PmH2ClO2
Alex-ID
agm077806003
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.53
ų
Cell a
4.1358
Å
Cell b
4.4434
Å
Cell c
9.1236
Å
α angle
95.53
°
β angle
93.58
°
γ angle
90.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH2ClO2
Pm
2.00 · 16.7%
H
4.00 · 33.3%
Cl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-2.3788
eV/atom
Corrected total energy
-73.3464
eV
Raw total energy
-70.5372
eV

Electronic Structure

Indirect band gap
4.9839
eV
Direct band gap
4.9918
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_879_spg2

Decomposition

PmClO H2O

Computed at

2025-01-09 14:53:38

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: agm077806003).

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 agm077806003
data_agm077806003
_cell_length_a     4.13585
_cell_length_b     4.44335
_cell_length_c     9.12361
_cell_angle_alpha  95.53481
_cell_angle_beta   93.58155
_cell_angle_gamma  90.76711
_cell_volume       166.52556
_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 0.23359 0.22200 0.88603 1.00000
  Pm2 Pm 0.76641 0.77800 0.11397 1.00000
  H1 H 0.37371 0.56072 0.63596 1.00000
  H2 H 0.62629 0.43928 0.36404 1.00000
  H3 H 0.77948 0.73358 0.45516 1.00000
  H4 H 0.22052 0.26642 0.54484 1.00000
  Cl1 Cl 0.28875 0.10306 0.30152 1.00000
  Cl2 Cl 0.71125 0.89694 0.69848 1.00000
  O1 O 0.78743 0.60544 0.36140 1.00000
  O2 O 0.21257 0.39456 0.63860 1.00000
  O3 O 0.75056 0.26185 0.01256 1.00000
  O4 O 0.24944 0.73815 0.98744 1.00000
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