Ba2Nd19(FeCl12)3

Alexandria ALEX

Alex-ID: agm009308972 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Nd19(FeCl12)3

Alex-ID

agm009308972

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,007.20

Å³

晶胞参数 a

9.2240

晶胞参数 b

9.2734

晶胞参数 c

24.4300

α 角

89.94

β 角

91.91

γ 角

106.04

组成

元素组成（原子分数）

组成信息

化学式

Ba2Nd19(FeCl12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2606

eV/atom

校正后总能量

-300.6850

原始总能量

-300.6850

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

10.5832

总磁矩

1.9018

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

Ba2Nd19(FeCl12)3

计算时间

2025-01-12 05:42:42.099591

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: agm009308972).

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 agm009308972
data_agm009308972
_cell_length_a     9.22404
_cell_length_b     9.27339
_cell_length_c     24.42999
_cell_angle_alpha  89.94473
_cell_angle_beta   91.90509
_cell_angle_gamma  106.03573
_cell_volume       2007.20168
_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
  Ba1 Ba 0.15892 0.14328 0.83558 1.00000
  Ba2 Ba 0.84108 0.85672 0.16442 1.00000
  Nd1 Nd 0.58639 0.49050 0.89847 1.00000
  Nd2 Nd 0.26209 0.18593 0.23996 1.00000
  Nd3 Nd 0.90866 0.82090 0.56570 1.00000
  Nd4 Nd 0.39484 0.18711 0.00210 1.00000
  Nd5 Nd 0.06875 0.87311 0.33331 1.00000
  Nd6 Nd 0.71554 0.50420 0.66125 1.00000
  Nd7 Nd 0.23006 0.51858 0.96452 1.00000
  Nd8 Nd 0.89965 0.21072 0.30024 1.00000
  Nd9 Nd 0.54451 0.84689 0.62628 1.00000
  Nd10 Nd 0.73791 0.81407 0.76004 1.00000
  Nd11 Nd 0.41361 0.50950 0.10153 1.00000
  Nd12 Nd 0.09134 0.17910 0.43430 1.00000
  Nd13 Nd 0.93125 0.12689 0.66669 1.00000
  Nd14 Nd 0.60516 0.81289 0.99790 1.00000
  Nd15 Nd 0.28446 0.49580 0.33875 1.00000
  Nd16 Nd 0.10035 0.78928 0.69976 1.00000
  Nd17 Nd 0.76994 0.48142 0.03548 1.00000
  Nd18 Nd 0.45549 0.15311 0.37372 1.00000
  Nd19 Nd 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.82069 0.81456 0.66200 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.17931 0.18544 0.33800 1.00000
  Cl1 Cl 0.29205 0.48750 0.85227 1.00000
  Cl2 Cl 0.97377 0.19644 0.19008 1.00000
  Cl3 Cl 0.60748 0.80857 0.51236 1.00000
  Cl4 Cl 0.47362 0.17211 0.88856 1.00000
  Cl5 Cl 0.14950 0.86819 0.22199 1.00000
  Cl6 Cl 0.77988 0.49830 0.54321 1.00000
  Cl7 Cl 0.10741 0.19270 0.95748 1.00000
  Cl8 Cl 0.78189 0.88515 0.28812 1.00000
  Cl9 Cl 0.42451 0.50860 0.60782 1.00000
  Cl10 Cl 0.02623 0.80356 0.80992 1.00000
  Cl11 Cl 0.70795 0.51250 0.14773 1.00000
  Cl12 Cl 0.39252 0.19143 0.48764 1.00000
  Cl13 Cl 0.85050 0.13181 0.77801 1.00000
  Cl14 Cl 0.52638 0.82789 0.11144 1.00000
  Cl15 Cl 0.22012 0.50170 0.45679 1.00000
  Cl16 Cl 0.21811 0.11485 0.71188 1.00000
  Cl17 Cl 0.89259 0.80730 0.04252 1.00000
  Cl18 Cl 0.57549 0.49140 0.39218 1.00000
  Cl19 Cl 0.67837 0.80887 0.88586 1.00000
  Cl20 Cl 0.36392 0.50547 0.22957 1.00000
  Cl21 Cl 0.00869 0.13968 0.55615 1.00000
  Cl22 Cl 0.00441 0.46767 0.68787 1.00000
  Cl23 Cl 0.68497 0.15695 0.02939 1.00000
  Cl24 Cl 0.35747 0.83512 0.36693 1.00000
  Cl25 Cl 0.43189 0.81492 0.73111 1.00000
  Cl26 Cl 0.11137 0.50898 0.07005 1.00000
  Cl27 Cl 0.79013 0.19086 0.40718 1.00000
  Cl28 Cl 0.63608 0.49453 0.77043 1.00000
  Cl29 Cl 0.32163 0.19113 0.11414 1.00000
  Cl30 Cl 0.99131 0.86032 0.44385 1.00000
  Cl31 Cl 0.31503 0.84305 0.97061 1.00000
  Cl32 Cl 0.99559 0.53233 0.31213 1.00000
  Cl33 Cl 0.64253 0.16488 0.63307 1.00000
  Cl34 Cl 0.88863 0.49102 0.92995 1.00000
  Cl35 Cl 0.56811 0.18508 0.26889 1.00000
  Cl36 Cl 0.20987 0.80914 0.59282 1.00000

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