导航

HEAS Data Platform · 材料科学计算数据库

Zr2As6RhO21

Alexandria ALEX

Alex-ID: agm020360565 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Zr2As6RhO21
Alex-ID
agm020360565
元素数
4
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
923.93
ų
晶胞参数 a
8.3413
Å
晶胞参数 b
6.8832
Å
晶胞参数 c
17.2332
Å
α 角
69.03
°
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
Zr2As6RhO21
Zr
4.00 · 6.7%
As
12.00 · 20.0%
Rh
2.00 · 3.3%
O
42.00 · 70.0%

能量与稳定性

凸包上方能量
0.0273
eV/atom
形成能
-2.0113
eV/atom
校正后总能量
-433.6142
eV
原始总能量
-404.1180
eV

电子结构

间接带隙
0.2874
eV
直接带隙
0.3031
eV
费米能级态密度
3.6082
总磁矩
2.0580
μB

其他信息

原型 ID

AB2C6D21_0_spg14

分解产物

ZrAs2O7 As2O5 RhO2

计算时间

2024-10-25 13:42:33.081622

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: agm020360565).

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 agm020360565
data_agm020360565
_cell_length_a     8.34127
_cell_length_b     6.88324
_cell_length_c     17.23321
_cell_angle_alpha  69.03338
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       923.93275
_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
  Zr1 Zr 0.96834 0.71060 0.83372 1.00000
  Zr2 Zr 0.53166 0.71060 0.33372 1.00000
  Zr3 Zr 0.46834 0.28940 0.66628 1.00000
  Zr4 Zr 0.03166 0.28940 0.16628 1.00000
  As1 As 0.87213 0.78629 0.02672 1.00000
  As2 As 0.09277 0.56659 0.65533 1.00000
  As3 As 0.88281 0.16637 0.65506 1.00000
  As4 As 0.11719 0.83363 0.34494 1.00000
  As5 As 0.40723 0.56659 0.15533 1.00000
  As6 As 0.38281 0.83363 0.84494 1.00000
  As7 As 0.62787 0.78629 0.52672 1.00000
  As8 As 0.12787 0.21371 0.97328 1.00000
  As9 As 0.59277 0.43341 0.84467 1.00000
  As10 As 0.90723 0.43341 0.34467 1.00000
  As11 As 0.37213 0.21371 0.47328 1.00000
  As12 As 0.61719 0.16637 0.15506 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.44810 0.68048 0.22497 1.00000
  O2 O 0.18510 0.81698 0.86989 1.00000
  O3 O 0.30557 0.15464 0.93699 1.00000
  O4 O 0.08248 0.56862 0.35572 1.00000
  O5 O 0.25825 0.39073 0.18944 1.00000
  O6 O 0.58477 0.02025 0.25652 1.00000
  O7 O 0.94810 0.31952 0.27503 1.00000
  O8 O 0.63882 0.24595 0.94004 1.00000
  O9 O 0.08477 0.97975 0.24348 1.00000
  O10 O 0.58248 0.43138 0.14428 1.00000
  O11 O 0.55190 0.31952 0.77503 1.00000
  O12 O 0.91523 0.02025 0.75652 1.00000
  O13 O 0.05190 0.68048 0.72497 1.00000
  O14 O 0.96202 0.59969 0.10681 1.00000
  O15 O 0.53798 0.59969 0.60681 1.00000
  O16 O 0.41523 0.97975 0.74348 1.00000
  O17 O 0.47678 0.11803 0.08993 1.00000
  O18 O 0.86118 0.24595 0.44004 1.00000
  O19 O 0.75825 0.60927 0.31056 1.00000
  O20 O 0.36118 0.75405 0.05996 1.00000
  O21 O 0.14144 0.27465 0.05988 1.00000
  O22 O 0.69443 0.84536 0.06301 1.00000
  O23 O 0.64144 0.72535 0.44012 1.00000
  O24 O 0.80557 0.84536 0.56301 1.00000
  O25 O 0.19443 0.15464 0.43699 1.00000
  O26 O 0.41752 0.56862 0.85572 1.00000
  O27 O 0.52322 0.88197 0.91007 1.00000
  O28 O 0.81490 0.18302 0.13011 1.00000
  O29 O 0.68510 0.18302 0.63011 1.00000
  O30 O 0.02322 0.11803 0.58993 1.00000
  O31 O 0.74175 0.60927 0.81056 1.00000
  O32 O 0.24175 0.39073 0.68944 1.00000
  O33 O 0.91752 0.43138 0.64428 1.00000
  O34 O 0.85856 0.72535 0.94012 1.00000
  O35 O 0.31490 0.81698 0.36989 1.00000
  O36 O 0.97678 0.88197 0.41007 1.00000
  O37 O 0.13882 0.75405 0.55996 1.00000
  O38 O 0.03798 0.40031 0.89319 1.00000
  O39 O 0.00000 0.00000 0.00000 1.00000
  O40 O 0.35856 0.27465 0.55988 1.00000
  O41 O 0.50000 0.00000 0.50000 1.00000
  O42 O 0.46202 0.40031 0.39319 1.00000
获取直接链接