Navigation

HEAS Data Platform · Materials Science Database

K3PrH6(CO4)3

Alexandria ALEX

Alex-ID: agm006308294 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
K3PrH6(CO4)3
Alex-ID
agm006308294
Elements
5
Sites
100
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,290.18
ų
Cell a
6.4336
Å
Cell b
10.7627
Å
Cell c
18.6328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PrH6(CO4)3
K
12.00 · 12.0%
Pr
4.00 · 4.0%
H
24.00 · 24.0%
C
12.00 · 12.0%
O
48.00 · 48.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-2.0322
eV/atom
Corrected total energy
-662.0210
eV
Raw total energy
-628.3111
eV

Electronic Structure

Indirect band gap
4.6851
eV
Direct band gap
4.6990
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4912
μB

Additional Information

Prototype ID

AB3C3D6E12_0_spg33

Decomposition

K5Pr(CO3)4 KPr(CO3)2 H2O

Computed at

2024-08-26 16:02:10.620404

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: agm006308294).

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 agm006308294
data_agm006308294
_cell_length_a     6.43358
_cell_length_b     10.76265
_cell_length_c     18.63280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1290.17998
_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
  K1 K 0.09629 0.38456 0.95217 1.00000
  K2 K 0.59629 0.61544 0.04783 1.00000
  K3 K 0.59629 0.88456 0.54783 1.00000
  K4 K 0.09629 0.11544 0.45217 1.00000
  K5 K 0.60077 0.12747 0.85860 1.00000
  K6 K 0.10077 0.87253 0.14140 1.00000
  K7 K 0.10077 0.62747 0.64140 1.00000
  K8 K 0.60077 0.37253 0.35860 1.00000
  K9 K 0.59943 0.47127 0.58518 1.00000
  K10 K 0.09943 0.52873 0.41482 1.00000
  K11 K 0.09943 0.97127 0.91482 1.00000
  K12 K 0.59943 0.02873 0.08518 1.00000
  Pr1 Pr 0.30089 0.16351 0.66518 1.00000
  Pr2 Pr 0.80089 0.83649 0.33482 1.00000
  Pr3 Pr 0.80089 0.66351 0.83482 1.00000
  Pr4 Pr 0.30089 0.33649 0.16518 1.00000
  H1 H 0.57025 0.17329 0.51416 1.00000
  H2 H 0.07025 0.82671 0.48584 1.00000
  H3 H 0.07025 0.67329 0.98584 1.00000
  H4 H 0.57025 0.32671 0.01416 1.00000
  H5 H 0.74784 0.20589 0.57206 1.00000
  H6 H 0.24784 0.79411 0.42794 1.00000
  H7 H 0.24784 0.70589 0.92794 1.00000
  H8 H 0.74784 0.29411 0.07206 1.00000
  H9 H 0.75431 0.28573 0.73080 1.00000
  H10 H 0.25431 0.71427 0.26920 1.00000
  H11 H 0.25431 0.78573 0.76920 1.00000
  H12 H 0.75431 0.21427 0.23080 1.00000
  H13 H 0.57079 0.36854 0.76096 1.00000
  H14 H 0.07079 0.63146 0.23904 1.00000
  H15 H 0.07079 0.86854 0.73904 1.00000
  H16 H 0.57079 0.13146 0.26096 1.00000
  H17 H 0.75361 0.00231 0.69110 1.00000
  H18 H 0.25361 0.99769 0.30890 1.00000
  H19 H 0.25361 0.50231 0.80890 1.00000
  H20 H 0.75361 0.49769 0.19110 1.00000
  H21 H 0.57126 0.92173 0.72439 1.00000
  H22 H 0.07126 0.07827 0.27561 1.00000
  H23 H 0.07126 0.42173 0.77561 1.00000
  H24 H 0.57126 0.57827 0.22439 1.00000
  C1 C 0.59198 0.44160 0.89487 1.00000
  C2 C 0.09198 0.55840 0.10513 1.00000
  C3 C 0.09198 0.94160 0.60513 1.00000
  C4 C 0.59198 0.05840 0.39487 1.00000
  C5 C 0.08420 0.19494 0.80284 1.00000
  C6 C 0.58420 0.80506 0.19716 1.00000
  C7 C 0.58420 0.69494 0.69716 1.00000
  C8 C 0.08420 0.30506 0.30284 1.00000
  C9 C 0.07838 0.35377 0.58083 1.00000
  C10 C 0.57838 0.64623 0.41917 1.00000
  C11 C 0.57838 0.85377 0.91917 1.00000
  C12 C 0.07838 0.14623 0.08083 1.00000
  O1 O 0.03252 0.26525 0.74712 1.00000
  O2 O 0.53252 0.73475 0.25288 1.00000
  O3 O 0.53252 0.76525 0.75288 1.00000
  O4 O 0.03252 0.23475 0.24712 1.00000
  O5 O 0.98747 0.43968 0.54550 1.00000
  O6 O 0.48747 0.56032 0.45450 1.00000
  O7 O 0.48747 0.93968 0.95450 1.00000
  O8 O 0.98747 0.06032 0.04550 1.00000
  O9 O 0.01374 0.23779 0.58017 1.00000
  O10 O 0.51374 0.76221 0.41983 1.00000
  O11 O 0.51374 0.73779 0.91983 1.00000
  O12 O 0.01374 0.26221 0.08017 1.00000
  O13 O 0.24227 0.37696 0.62027 1.00000
  O14 O 0.74227 0.62304 0.37973 1.00000
  O15 O 0.74227 0.87696 0.87973 1.00000
  O16 O 0.24227 0.12304 0.12027 1.00000
  O17 O 0.03432 0.98223 0.66908 1.00000
  O18 O 0.53432 0.01777 0.33092 1.00000
  O19 O 0.53432 0.48223 0.83092 1.00000
  O20 O 0.03432 0.51777 0.16908 1.00000
  O21 O 0.23920 0.11813 0.79271 1.00000
  O22 O 0.73920 0.88187 0.20729 1.00000
  O23 O 0.73920 0.61813 0.70729 1.00000
  O24 O 0.23920 0.38187 0.29271 1.00000
  O25 O 0.98880 0.20178 0.86246 1.00000
  O26 O 0.48880 0.79822 0.13754 1.00000
  O27 O 0.48880 0.70178 0.63754 1.00000
  O28 O 0.98880 0.29822 0.36246 1.00000
  O29 O 0.50291 0.34943 0.92569 1.00000
  O30 O 0.00291 0.65057 0.07431 1.00000
  O31 O 0.00291 0.84943 0.57431 1.00000
  O32 O 0.50291 0.15057 0.42569 1.00000
  O33 O 0.74562 0.50122 0.92533 1.00000
  O34 O 0.24562 0.49878 0.07467 1.00000
  O35 O 0.24562 0.00122 0.57467 1.00000
  O36 O 0.74562 0.99878 0.42533 1.00000
  O37 O 0.59556 0.18888 0.56678 1.00000
  O38 O 0.09556 0.81112 0.43322 1.00000
  O39 O 0.09556 0.68888 0.93322 1.00000
  O40 O 0.59556 0.31112 0.06678 1.00000
  O41 O 0.60149 0.29995 0.72650 1.00000
  O42 O 0.10149 0.70005 0.27350 1.00000
  O43 O 0.10149 0.79995 0.77350 1.00000
  O44 O 0.60149 0.20005 0.22650 1.00000
  O45 O 0.60372 0.00559 0.70425 1.00000
  O46 O 0.10372 0.99441 0.29575 1.00000
  O47 O 0.10372 0.50559 0.79575 1.00000
  O48 O 0.60372 0.49441 0.20425 1.00000
Get direct link