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DyH13Br2O7

Alexandria ALEX

Alex-ID: agm006707992 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
DyH13Br2O7
Alex-ID
agm006707992
元素数
4
位点数
92
空间群
Pnnm (#58)
晶系
orthorhombic
体积
1,154.91
ų
晶胞参数 a
7.6048
Å
晶胞参数 b
9.0434
Å
晶胞参数 c
16.7930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
DyH13Br2O7
Dy
4.00 · 4.3%
H
52.00 · 56.5%
Br
8.00 · 8.7%
O
28.00 · 30.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.5579
eV/atom
校正后总能量
-482.4164
eV
原始总能量
-462.7523
eV

电子结构

间接带隙
4.3923
eV
直接带隙
4.3923
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7D13_0_spg58

分解产物

DyH13Br2O7

计算时间

2025-01-26 00:41:28

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: agm006707992).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006707992
data_agm006707992
_cell_length_a     7.60479
_cell_length_b     9.04341
_cell_length_c     16.79299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1154.90838
_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
  Dy1 Dy 0.50000 0.63600 0.41950 1.00000
  Dy2 Dy 0.50000 0.36400 0.58050 1.00000
  Dy3 Dy 0.00000 0.13600 0.08050 1.00000
  Dy4 Dy 0.00000 0.86400 0.91950 1.00000
  H1 H 0.50000 0.78376 0.25542 1.00000
  H2 H 0.50000 0.21624 0.74458 1.00000
  H3 H 0.00000 0.28376 0.24458 1.00000
  H4 H 0.00000 0.71624 0.75542 1.00000
  H5 H 0.50000 0.91853 0.31516 1.00000
  H6 H 0.50000 0.08147 0.68484 1.00000
  H7 H 0.00000 0.41853 0.18484 1.00000
  H8 H 0.00000 0.58147 0.81516 1.00000
  H9 H 0.50000 0.31901 0.40755 1.00000
  H10 H 0.50000 0.68099 0.59245 1.00000
  H11 H 0.00000 0.81901 0.09245 1.00000
  H12 H 0.00000 0.18099 0.90755 1.00000
  H13 H 0.79666 0.58834 0.29499 1.00000
  H14 H 0.79666 0.41166 0.70501 1.00000
  H15 H 0.70334 0.08834 0.20501 1.00000
  H16 H 0.70334 0.91166 0.79499 1.00000
  H17 H 0.20334 0.41166 0.70501 1.00000
  H18 H 0.20334 0.58834 0.29499 1.00000
  H19 H 0.29666 0.91166 0.79499 1.00000
  H20 H 0.29666 0.08834 0.20501 1.00000
  H21 H 0.78186 0.44661 0.34957 1.00000
  H22 H 0.78186 0.55339 0.65043 1.00000
  H23 H 0.71814 0.94661 0.15043 1.00000
  H24 H 0.71814 0.05339 0.84957 1.00000
  H25 H 0.21814 0.55339 0.65043 1.00000
  H26 H 0.21814 0.44661 0.34957 1.00000
  H27 H 0.28186 0.05339 0.84957 1.00000
  H28 H 0.28186 0.94661 0.15043 1.00000
  H29 H 0.79225 0.77771 0.50937 1.00000
  H30 H 0.79225 0.22229 0.49063 1.00000
  H31 H 0.70775 0.27771 0.99063 1.00000
  H32 H 0.70775 0.72229 0.00937 1.00000
  H33 H 0.20775 0.22229 0.49063 1.00000
  H34 H 0.20775 0.77771 0.50937 1.00000
  H35 H 0.29225 0.72229 0.00937 1.00000
  H36 H 0.29225 0.27771 0.99063 1.00000
  H37 H 0.82550 0.83297 0.42091 1.00000
  H38 H 0.82550 0.16703 0.57909 1.00000
  H39 H 0.67450 0.33297 0.07909 1.00000
  H40 H 0.67450 0.66703 0.92091 1.00000
  H41 H 0.17450 0.16703 0.57909 1.00000
  H42 H 0.17450 0.83297 0.42091 1.00000
  H43 H 0.32550 0.66703 0.92091 1.00000
  H44 H 0.32550 0.33297 0.07909 1.00000
  H45 H 0.50000 0.50418 0.14188 1.00000
  H46 H 0.50000 0.49582 0.85812 1.00000
  H47 H 0.00000 0.00418 0.35812 1.00000
  H48 H 0.00000 0.99582 0.64188 1.00000
  H49 H 0.50000 0.35053 0.18936 1.00000
  H50 H 0.50000 0.64947 0.81064 1.00000
  H51 H 0.00000 0.85053 0.31064 1.00000
  H52 H 0.00000 0.14947 0.68936 1.00000
  Br1 Br 0.50000 0.16831 0.29127 1.00000
  Br2 Br 0.50000 0.83169 0.70873 1.00000
  Br3 Br 0.00000 0.66831 0.20873 1.00000
  Br4 Br 0.00000 0.33169 0.79127 1.00000
  Br5 Br 0.50000 0.75926 0.11786 1.00000
  Br6 Br 0.50000 0.24074 0.88214 1.00000
  Br7 Br 0.00000 0.25926 0.38214 1.00000
  Br8 Br 0.00000 0.74074 0.61786 1.00000
  O1 O 0.50000 0.80884 0.31281 1.00000
  O2 O 0.50000 0.19116 0.68719 1.00000
  O3 O 0.00000 0.30884 0.18719 1.00000
  O4 O 0.00000 0.69116 0.81281 1.00000
  O5 O 0.50000 0.39501 0.44925 1.00000
  O6 O 0.50000 0.60499 0.55075 1.00000
  O7 O 0.00000 0.89501 0.05075 1.00000
  O8 O 0.00000 0.10499 0.94925 1.00000
  O9 O 0.71948 0.53792 0.33436 1.00000
  O10 O 0.71948 0.46208 0.66564 1.00000
  O11 O 0.78052 0.03792 0.16564 1.00000
  O12 O 0.78052 0.96208 0.83436 1.00000
  O13 O 0.28052 0.46208 0.66564 1.00000
  O14 O 0.28052 0.53792 0.33436 1.00000
  O15 O 0.21948 0.96208 0.83436 1.00000
  O16 O 0.21948 0.03792 0.16564 1.00000
  O17 O 0.73444 0.79114 0.45738 1.00000
  O18 O 0.73444 0.20886 0.54262 1.00000
  O19 O 0.76556 0.29114 0.04262 1.00000
  O20 O 0.76556 0.70886 0.95738 1.00000
  O21 O 0.26556 0.20886 0.54262 1.00000
  O22 O 0.26556 0.79114 0.45738 1.00000
  O23 O 0.23444 0.70886 0.95738 1.00000
  O24 O 0.23444 0.29114 0.04262 1.00000
  O25 O 0.50000 0.39525 0.13554 1.00000
  O26 O 0.50000 0.60475 0.86446 1.00000
  O27 O 0.00000 0.89525 0.36446 1.00000
  O28 O 0.00000 0.10475 0.63554 1.00000
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