Nd(BH4)4

Alexandria ALEX

Alex-ID: agm006484497 · 空间群: P4_32_12 (#96)

Alexandria Database API

基础信息

化学式

Nd(BH4)4

Alex-ID

agm006484497

元素数

位点数

空间群

P4_32_12 (#96)

晶系

tetragonal

体积

743.86

Å³

晶胞参数 a

7.2801

晶胞参数 b

7.2801

晶胞参数 c

14.0351

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

Nd(BH4)4

4.00 · 4.8%

16.00 · 19.0%

64.00 · 76.2%

能量与稳定性

凸包上方能量

0.1376

eV/atom

形成能

-0.1975

eV/atom

校正后总能量

-349.8651

原始总能量

-349.8651

电子结构

间接带隙

0.0000

直接带隙

0.2463

费米能级态密度

9.6106

总磁矩

1.4557

μB

其他信息

原型 ID

AB4C16_8_spg96

分解产物

B2H5 BH9 Nd(BH4)3

计算时间

2024-07-21 10:41:40.779105

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: agm006484497).

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 agm006484497
data_agm006484497
_cell_length_a     7.28009
_cell_length_b     7.28009
_cell_length_c     14.03511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       743.85707
_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
  Nd1 Nd 0.07842 0.07842 0.50000 1.00000
  Nd2 Nd 0.42158 0.57842 0.25000 1.00000
  Nd3 Nd 0.57842 0.42158 0.75000 1.00000
  Nd4 Nd 0.92158 0.92158 0.00000 1.00000
  B1 B 0.33696 0.22850 0.62537 1.00000
  B2 B 0.66304 0.77150 0.12537 1.00000
  B3 B 0.22850 0.33696 0.37463 1.00000
  B4 B 0.72850 0.16304 0.87537 1.00000
  B5 B 0.27150 0.83696 0.37537 1.00000
  B6 B 0.16304 0.72850 0.12463 1.00000
  B7 B 0.83696 0.27150 0.62463 1.00000
  B8 B 0.77150 0.66304 0.87463 1.00000
  B9 B 0.11061 0.76529 0.61612 1.00000
  B10 B 0.88939 0.23471 0.11612 1.00000
  B11 B 0.76529 0.11061 0.38388 1.00000
  B12 B 0.26529 0.38939 0.86612 1.00000
  B13 B 0.73471 0.61061 0.36612 1.00000
  B14 B 0.38939 0.26529 0.13388 1.00000
  B15 B 0.61061 0.73471 0.63388 1.00000
  B16 B 0.23471 0.88939 0.88388 1.00000
  H1 H 0.86292 0.56822 0.41766 1.00000
  H2 H 0.13708 0.43178 0.91766 1.00000
  H3 H 0.56822 0.86292 0.58234 1.00000
  H4 H 0.06822 0.63708 0.66766 1.00000
  H5 H 0.93178 0.36292 0.16766 1.00000
  H6 H 0.63708 0.06822 0.33234 1.00000
  H7 H 0.36292 0.93178 0.83234 1.00000
  H8 H 0.43178 0.13708 0.08234 1.00000
  H9 H 0.75115 0.56597 0.28233 1.00000
  H10 H 0.24885 0.43403 0.78233 1.00000
  H11 H 0.56597 0.75115 0.71767 1.00000
  H12 H 0.06597 0.74885 0.53233 1.00000
  H13 H 0.93403 0.25115 0.03233 1.00000
  H14 H 0.74885 0.06597 0.46767 1.00000
  H15 H 0.25115 0.93403 0.96767 1.00000
  H16 H 0.43403 0.24885 0.21767 1.00000
  H17 H 0.76649 0.78797 0.36954 1.00000
  H18 H 0.23351 0.21203 0.86954 1.00000
  H19 H 0.78797 0.76649 0.63046 1.00000
  H20 H 0.28797 0.73351 0.61954 1.00000
  H21 H 0.39257 0.37293 0.38275 1.00000
  H22 H 0.12707 0.89257 0.13275 1.00000
  H23 H 0.87293 0.10743 0.63275 1.00000
  H24 H 0.89257 0.12707 0.86725 1.00000
  H25 H 0.10743 0.87293 0.36725 1.00000
  H26 H 0.60743 0.62707 0.88275 1.00000
  H27 H 0.37293 0.39257 0.61725 1.00000
  H28 H 0.62707 0.60743 0.11725 1.00000
  H29 H 0.15271 0.41528 0.30790 1.00000
  H30 H 0.08472 0.65271 0.05790 1.00000
  H31 H 0.91528 0.34729 0.55790 1.00000
  H32 H 0.65271 0.08472 0.94210 1.00000
  H33 H 0.34729 0.91528 0.44210 1.00000
  H34 H 0.84729 0.58472 0.80790 1.00000
  H35 H 0.41528 0.15271 0.69210 1.00000
  H36 H 0.58472 0.84729 0.19210 1.00000
  H37 H 0.15130 0.38401 0.44879 1.00000
  H38 H 0.11599 0.65130 0.19879 1.00000
  H39 H 0.88401 0.34870 0.69879 1.00000
  H40 H 0.65130 0.11599 0.80121 1.00000
  H41 H 0.34870 0.88401 0.30121 1.00000
  H42 H 0.84870 0.61599 0.94879 1.00000
  H43 H 0.38401 0.15130 0.55121 1.00000
  H44 H 0.61599 0.84870 0.05121 1.00000
  H45 H 0.21879 0.17206 0.35804 1.00000
  H46 H 0.32794 0.71879 0.10804 1.00000
  H47 H 0.67206 0.28121 0.60804 1.00000
  H48 H 0.71879 0.32794 0.89196 1.00000
  H49 H 0.28121 0.67206 0.39196 1.00000
  H50 H 0.78121 0.82794 0.85804 1.00000
  H51 H 0.17206 0.21879 0.64196 1.00000
  H52 H 0.82794 0.78121 0.14196 1.00000
  H53 H 0.90473 0.08204 0.15140 1.00000
  H54 H 0.41796 0.40473 0.90140 1.00000
  H55 H 0.58204 0.59527 0.40140 1.00000
  H56 H 0.40473 0.41796 0.09860 1.00000
  H57 H 0.59527 0.58204 0.59860 1.00000
  H58 H 0.09527 0.91796 0.65140 1.00000
  H59 H 0.08204 0.90473 0.84860 1.00000
  H60 H 0.91796 0.09527 0.34860 1.00000
  H61 H 0.21203 0.23351 0.13046 1.00000
  H62 H 0.26649 0.71203 0.88046 1.00000
  H63 H 0.73351 0.28797 0.38046 1.00000
  H64 H 0.71203 0.26649 0.11954 1.00000

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