PrH6(CO3)3

Alexandria ALEX

Alex-ID: agm005288174 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PrH6(CO3)3

Alex-ID

agm005288174

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

416.01

Å³

晶胞参数 a

6.1763

晶胞参数 b

7.7979

晶胞参数 c

8.9335

α 角

98.35

β 角

96.94

γ 角

98.90

组成

元素组成（原子分数）

组成信息

化学式

PrH6(CO3)3

2.00 · 5.3%

12.00 · 31.6%

6.00 · 15.8%

18.00 · 47.4%

能量与稳定性

凸包上方能量

0.0271

eV/atom

形成能

-1.8112

eV/atom

校正后总能量

-261.8620

原始总能量

-249.2208

电子结构

间接带隙

3.1300

直接带隙

3.2613

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6D9_9_spg2

分解产物

PrHCO4 H2O C CO2

计算时间

2022-12-13 07:32:09.823303

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288174).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005288174
data_agm005288174
_cell_length_a     6.17628
_cell_length_b     7.79786
_cell_length_c     8.93346
_cell_angle_alpha  98.34804
_cell_angle_beta   96.94471
_cell_angle_gamma  98.90380
_cell_volume       416.01318
_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 0.48400 0.19177 0.20626 1.00000
  Pr2 Pr 0.51600 0.80823 0.79374 1.00000
  H1 H 0.14896 0.74573 0.50356 1.00000
  H2 H 0.85104 0.25427 0.49644 1.00000
  H3 H 0.28185 0.81947 0.29272 1.00000
  H4 H 0.71815 0.18053 0.70728 1.00000
  H5 H 0.47137 0.12430 0.62195 1.00000
  H6 H 0.52863 0.87570 0.37805 1.00000
  H7 H 0.07891 0.40072 0.69658 1.00000
  H8 H 0.92109 0.59928 0.30342 1.00000
  H9 H 0.93800 0.15355 0.35015 1.00000
  H10 H 0.06200 0.84645 0.64985 1.00000
  H11 H 0.12705 0.54734 0.22671 1.00000
  H12 H 0.87295 0.45266 0.77329 1.00000
  C1 C 0.41678 0.43519 0.53269 1.00000
  C2 C 0.58322 0.56481 0.46731 1.00000
  C3 C 0.38607 0.52025 0.02008 1.00000
  C4 C 0.61393 0.47975 0.97992 1.00000
  C5 C 0.94393 0.02817 0.07039 1.00000
  C6 C 0.05607 0.97183 0.92961 1.00000
  O1 O 0.29010 0.42381 0.10460 1.00000
  O2 O 0.70990 0.57619 0.89540 1.00000
  O3 O 0.08237 0.63477 0.30400 1.00000
  O4 O 0.91763 0.36523 0.69600 1.00000
  O5 O 0.68613 0.35501 0.03327 1.00000
  O6 O 0.31387 0.64499 0.96673 1.00000
  O7 O 0.36584 0.27798 0.46186 1.00000
  O8 O 0.63416 0.72202 0.53814 1.00000
  O9 O 0.07141 0.09832 0.19251 1.00000
  O10 O 0.92859 0.90168 0.80749 1.00000
  O11 O 0.26685 0.00074 0.94753 1.00000
  O12 O 0.73315 0.99926 0.05247 1.00000
  O13 O 0.34579 0.49610 0.65288 1.00000
  O14 O 0.65421 0.50390 0.34712 1.00000
  O15 O 0.80531 0.17362 0.39789 1.00000
  O16 O 0.19469 0.82638 0.60211 1.00000
  O17 O 0.57756 0.09733 0.70211 1.00000
  O18 O 0.42244 0.90267 0.29789 1.00000

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