Zr(NbH4)12

Alexandria ALEX

Alex-ID: agm095925640 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Zr(NbH4)12

Alex-ID

agm095925640

元素数

位点数

122

空间群

P2_1 (#4)

晶系

monoclinic

体积

922.55

Å³

晶胞参数 a

9.8352

晶胞参数 b

9.6906

晶胞参数 c

9.6819

α 角

90.00

β 角

88.74

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zr(NbH4)12

2.00 · 1.6%

24.00 · 19.7%

96.00 · 78.7%

能量与稳定性

凸包上方能量

0.1076

eV/atom

形成能

-0.1220

eV/atom

校正后总能量

-584.6734

原始总能量

-584.6734

电子结构

间接带隙

0.0398

直接带隙

0.0989

费米能级态密度

18.8048

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C48_0_spg4

分解产物

Zr(NbH3)2 NbH2 H2

计算时间

2025-05-28 03:36:59

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: agm095925640).

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 agm095925640
data_agm095925640
_cell_length_a     9.83523
_cell_length_b     9.69059
_cell_length_c     9.68193
_cell_angle_alpha  90.00422
_cell_angle_beta   88.73747
_cell_angle_gamma  89.99800
_cell_volume       922.55311
_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 0.51175 0.98355 0.00866 1.00000
  Zr2 Zr 0.48831 0.48362 0.49147 1.00000
  Nb1 Nb 0.93056 0.29935 0.84541 1.00000
  Nb2 Nb 0.08080 0.73698 0.17517 1.00000
  Nb3 Nb 0.06957 0.79920 0.65458 1.00000
  Nb4 Nb 0.91909 0.23706 0.32482 1.00000
  Nb5 Nb 0.83335 0.92801 0.23494 1.00000
  Nb6 Nb 0.15969 0.08290 0.76625 1.00000
  Nb7 Nb 0.16664 0.42797 0.26494 1.00000
  Nb8 Nb 0.84037 0.58303 0.73365 1.00000
  Nb9 Nb 0.74711 0.17358 0.07951 1.00000
  Nb10 Nb 0.24383 0.83657 0.93886 1.00000
  Nb11 Nb 0.25306 0.67349 0.42034 1.00000
  Nb12 Nb 0.75618 0.33648 0.56134 1.00000
  Nb13 Nb 0.77398 0.66742 0.06459 1.00000
  Nb14 Nb 0.22992 0.34867 0.93956 1.00000
  Nb15 Nb 0.22592 0.16763 0.43544 1.00000
  Nb16 Nb 0.77030 0.84875 0.56037 1.00000
  Nb17 Nb 0.67415 0.08633 0.75264 1.00000
  Nb18 Nb 0.32739 0.94379 0.26876 1.00000
  Nb19 Nb 0.32575 0.58630 0.74730 1.00000
  Nb20 Nb 0.67263 0.44366 0.23141 1.00000
  Nb21 Nb 0.42806 0.26485 0.15823 1.00000
  Nb22 Nb 0.57645 0.73072 0.84084 1.00000
  Nb23 Nb 0.57199 0.76490 0.34181 1.00000
  Nb24 Nb 0.42341 0.23085 0.65936 1.00000
  H1 H 0.96376 0.65536 0.04255 1.00000
  H2 H 0.05751 0.42752 0.92505 1.00000
  H3 H 0.03618 0.15533 0.45724 1.00000
  H4 H 0.94289 0.92734 0.57467 1.00000
  H5 H 0.91691 0.25444 0.04433 1.00000
  H6 H 0.07510 0.86391 0.02973 1.00000
  H7 H 0.08326 0.75424 0.45571 1.00000
  H8 H 0.92455 0.36430 0.47006 1.00000
  H9 H 0.95247 0.04658 0.32885 1.00000
  H10 H 0.01831 0.95070 0.76270 1.00000
  H11 H 0.04749 0.54649 0.17098 1.00000
  H12 H 0.98198 0.45103 0.73745 1.00000
  H13 H 0.03852 0.60843 0.68128 1.00000
  H14 H 0.97452 0.41459 0.26597 1.00000
  H15 H 0.96177 0.10850 0.81912 1.00000
  H16 H 0.02544 0.91460 0.23380 1.00000
  H17 H 0.94742 0.74851 0.79390 1.00000
  H18 H 0.11745 0.23144 0.26831 1.00000
  H19 H 0.05256 0.24837 0.70618 1.00000
  H20 H 0.88251 0.73141 0.23149 1.00000
  H21 H 0.76753 0.11944 0.27526 1.00000
  H22 H 0.16402 0.70679 0.80695 1.00000
  H23 H 0.23250 0.61941 0.22455 1.00000
  H24 H 0.83619 0.20655 0.69309 1.00000
  H25 H 0.87179 0.54767 0.92434 1.00000
  H26 H 0.10534 0.35834 0.09677 1.00000
  H27 H 0.12748 0.04876 0.57557 1.00000
  H28 H 0.89464 0.85789 0.40297 1.00000
  H29 H 0.89499 0.04717 0.08958 1.00000
  H30 H 0.12957 0.98860 0.93963 1.00000
  H31 H 0.10503 0.54727 0.41016 1.00000
  H32 H 0.87076 0.48832 0.56063 1.00000
  H33 H 0.77032 0.72561 0.86973 1.00000
  H34 H 0.30627 0.42128 0.12302 1.00000
  H35 H 0.22963 0.22551 0.63043 1.00000
  H36 H 0.69382 0.92140 0.37692 1.00000
  H37 H 0.67228 0.99897 0.14328 1.00000
  H38 H 0.32442 0.00020 0.85468 1.00000
  H39 H 0.32776 0.49877 0.35663 1.00000
  H40 H 0.67556 0.50044 0.64493 1.00000
  H41 H 0.84749 0.85028 0.06113 1.00000
  H42 H 0.09380 0.20864 0.92579 1.00000
  H43 H 0.15189 0.35032 0.43874 1.00000
  H44 H 0.90631 0.70843 0.57423 1.00000
  H45 H 0.77361 0.41181 0.79864 1.00000
  H46 H 0.15332 0.67010 0.01337 1.00000
  H47 H 0.22649 0.91243 0.69937 1.00000
  H48 H 0.84711 0.17013 0.48685 1.00000
  H49 H 0.61894 0.24537 0.21305 1.00000
  H50 H 0.38674 0.77211 0.77873 1.00000
  H51 H 0.38120 0.74536 0.28676 1.00000
  H52 H 0.61302 0.27219 0.72172 1.00000
  H53 H 0.63903 0.81145 0.00391 1.00000
  H54 H 0.28613 0.19431 0.04443 1.00000
  H55 H 0.36055 0.31186 0.49659 1.00000
  H56 H 0.71387 0.69434 0.45578 1.00000
  H57 H 0.74529 0.23375 0.88731 1.00000
  H58 H 0.25690 0.80572 0.13465 1.00000
  H59 H 0.25491 0.73361 0.61263 1.00000
  H60 H 0.74278 0.30524 0.36563 1.00000
  H61 H 0.83889 0.50861 0.15276 1.00000
  H62 H 0.21096 0.42636 0.75720 1.00000
  H63 H 0.16116 0.00864 0.34754 1.00000
  H64 H 0.78928 0.92677 0.74258 1.00000
  H65 H 0.71648 0.02872 0.93577 1.00000
  H66 H 0.30843 0.98443 0.06563 1.00000
  H67 H 0.28356 0.52876 0.56410 1.00000
  H68 H 0.69166 0.48424 0.43441 1.00000
  H69 H 0.73683 0.36801 0.05901 1.00000
  H70 H 0.28152 0.53728 0.93047 1.00000
  H71 H 0.26314 0.86789 0.44096 1.00000
  H72 H 0.71795 0.03727 0.56944 1.00000
  H73 H 0.70744 0.64293 0.24948 1.00000
  H74 H 0.30985 0.20638 0.82723 1.00000
  H75 H 0.29255 0.14301 0.25059 1.00000
  H76 H 0.69024 0.70678 0.67305 1.00000
  H77 H 0.50590 0.12435 0.83333 1.00000
  H78 H 0.49648 0.85846 0.18369 1.00000
  H79 H 0.49404 0.62455 0.66682 1.00000
  H80 H 0.50363 0.35829 0.31649 1.00000
  H81 H 0.52953 0.06952 0.62899 1.00000
  H82 H 0.47599 0.93329 0.38757 1.00000
  H83 H 0.47008 0.56963 0.87134 1.00000
  H84 H 0.52389 0.43338 0.11275 1.00000
  H85 H 0.52794 0.57190 0.29684 1.00000
  H86 H 0.43982 0.42606 0.69608 1.00000
  H87 H 0.47211 0.07188 0.20338 1.00000
  H88 H 0.56040 0.92594 0.80410 1.00000
  H89 H 0.60747 0.59846 0.98179 1.00000
  H90 H 0.42729 0.33500 0.98019 1.00000
  H91 H 0.39249 0.09878 0.51821 1.00000
  H92 H 0.57289 0.83520 0.51976 1.00000
  H93 H 0.55021 0.19426 0.01955 1.00000
  H94 H 0.43034 0.78302 0.98415 1.00000
  H95 H 0.44988 0.69434 0.48051 1.00000
  H96 H 0.56956 0.28301 0.51617 1.00000

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