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CsHoPCO7

Alexandria ALEX

Alex-ID: agm011284026 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CsHoPCO7
Alex-ID
agm011284026
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
402.74
ų
Cell a
6.9188
Å
Cell b
5.4672
Å
Cell c
10.8889
Å
α angle
77.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoPCO7
Cs
2.00 · 9.1%
Ho
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-2.6985
eV/atom
Corrected total energy
-168.9202
eV
Raw total energy
-159.0882
eV

Electronic Structure

Indirect band gap
0.0644
eV
Direct band gap
0.0713
eV
DOS at Fermi level
9.0945
Total magnetisation
1.9830
μB

Additional Information

Prototype ID

ABCDE7_31_spg4

Decomposition

CsHo(CO3)2 CsO12 HoPO4 CsPO3 CO2

Computed at

2024-04-06 21:57:43

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: agm011284026).

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 agm011284026
data_agm011284026
_cell_length_a     6.91879
_cell_length_b     5.46717
_cell_length_c     10.88895
_cell_angle_alpha  77.90079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.73747
_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
  Cs1 Cs 0.81178 0.41459 0.17901 1.00000
  Cs2 Cs 0.31178 0.58541 0.82099 1.00000
  Ho1 Ho 0.27166 0.76728 0.36613 1.00000
  Ho2 Ho 0.77166 0.23272 0.63387 1.00000
  P1 P 0.76948 0.82474 0.43166 1.00000
  P2 P 0.26948 0.17526 0.56834 1.00000
  C1 C 0.26629 0.94507 0.09760 1.00000
  C2 C 0.76629 0.05493 0.90240 1.00000
  O1 O 0.78500 0.97318 0.01998 1.00000
  O2 O 0.25895 0.70784 0.14559 1.00000
  O3 O 0.25554 0.09601 0.17421 1.00000
  O4 O 0.58989 0.79488 0.35173 1.00000
  O5 O 0.95174 0.79285 0.35433 1.00000
  O6 O 0.26696 0.37203 0.44257 1.00000
  O7 O 0.77059 0.08940 0.46260 1.00000
  O8 O 0.27059 0.91060 0.53740 1.00000
  O9 O 0.76696 0.62797 0.55743 1.00000
  O10 O 0.45174 0.20715 0.64567 1.00000
  O11 O 0.08989 0.20512 0.64827 1.00000
  O12 O 0.75554 0.90399 0.82579 1.00000
  O13 O 0.75895 0.29216 0.85441 1.00000
  O14 O 0.28500 0.02682 0.98002 1.00000
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