ErPH5CO7

Alexandria ALEX

Alex-ID: agm005231544 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ErPH5CO7

Alex-ID

agm005231544

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

314.99

Å³

晶胞参数 a

6.4871

晶胞参数 b

6.8834

晶胞参数 c

7.5793

α 角

110.66

β 角

95.49

γ 角

90.09

组成

元素组成（原子分数）

组成信息

化学式

ErPH5CO7

2.00 · 6.7%

10.00 · 33.3%

2.00 · 6.7%

14.00 · 46.7%

能量与稳定性

凸包上方能量

0.1185

eV/atom

形成能

-2.0675

eV/atom

校正后总能量

-202.2318

原始总能量

-192.3997

电子结构

间接带隙

3.7399

直接带隙

3.7917

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD5E7_1_spg2

分解产物

ErPO4 H2O C CO2

计算时间

2023-05-14 02:56:59.442515

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: agm005231544).

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 agm005231544
data_agm005231544
_cell_length_a     6.48705
_cell_length_b     6.88344
_cell_length_c     7.57930
_cell_angle_alpha  110.66276
_cell_angle_beta   95.49490
_cell_angle_gamma  90.08980
_cell_volume       314.98744
_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
  Er1 Er 0.12562 0.22158 0.93646 1.00000
  Er2 Er 0.87438 0.77842 0.06354 1.00000
  P1 P 0.67033 0.25635 0.02016 1.00000
  P2 P 0.32967 0.74365 0.97984 1.00000
  H1 H 0.44677 0.83745 0.56314 1.00000
  H2 H 0.72093 0.67862 0.64470 1.00000
  H3 H 0.54553 0.75848 0.37042 1.00000
  H4 H 0.55323 0.16255 0.43686 1.00000
  H5 H 0.27907 0.32138 0.35530 1.00000
  H6 H 0.45447 0.24152 0.62958 1.00000
  H7 H 0.61816 0.29835 0.20512 1.00000
  H8 H 0.16458 0.51576 0.31638 1.00000
  H9 H 0.83542 0.48424 0.68362 1.00000
  H10 H 0.38184 0.70165 0.79488 1.00000
  C1 C 0.06559 0.90779 0.50076 1.00000
  C2 C 0.93441 0.09221 0.49924 1.00000
  O1 O 0.17178 0.92493 0.65418 1.00000
  O2 O 0.79981 0.63203 0.74149 1.00000
  O3 O 0.80430 0.06031 0.96454 1.00000
  O4 O 0.57279 0.77943 0.50587 1.00000
  O5 O 0.46741 0.23195 0.89226 1.00000
  O6 O 0.94356 0.24582 0.65417 1.00000
  O7 O 0.82120 0.43239 0.02463 1.00000
  O8 O 0.17880 0.56761 0.97537 1.00000
  O9 O 0.53259 0.76805 0.10774 1.00000
  O10 O 0.19570 0.93969 0.03546 1.00000
  O11 O 0.82822 0.07507 0.34582 1.00000
  O12 O 0.05644 0.75418 0.34583 1.00000
  O13 O 0.20019 0.36797 0.25851 1.00000
  O14 O 0.42721 0.22057 0.49413 1.00000

获取直接链接