Ce4TiNi19As12

Alexandria ALEX

Alex-ID: agm021114951 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Ce4TiNi19As12

Alex-ID

agm021114951

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

522.71

Å³

晶胞参数 a

3.9061

晶胞参数 b

10.8690

晶胞参数 c

12.3129

α 角

89.27

β 角

90.01

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Ce4TiNi19As12

4.00 · 11.1%

1.00 · 2.8%

19.00 · 52.8%

12.00 · 33.3%

能量与稳定性

凸包上方能量

0.0082

eV/atom

形成能

-0.6170

eV/atom

校正后总能量

-219.5304

原始总能量

-219.5304

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

39.0019

总磁矩

-0.5730

μB

其他信息

原型 ID

AB4C12D19_0_spg6

分解产物

Ce2Ni12As7 Ce6Ni20As13 Ce5Ti3(Ni4As3)4

计算时间

2025-03-08 23:46:58

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: agm021114951).

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 agm021114951
data_agm021114951
_cell_length_a     3.90612
_cell_length_b     10.86899
_cell_length_c     12.31291
_cell_angle_alpha  89.27082
_cell_angle_beta   90.01193
_cell_angle_gamma  90.00592
_cell_volume       522.70940
_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
  Ce1 Ce 0.24941 0.58397 0.69623 1.00000
  Ce2 Ce 0.25034 0.91661 0.20700 1.00000
  Ce3 Ce 0.75030 0.41733 0.29645 1.00000
  Ce4 Ce 0.74946 0.08837 0.79634 1.00000
  Ti1 Ti 0.24971 0.69959 0.98786 1.00000
  Ni1 Ni 0.25070 0.21025 0.18117 1.00000
  Ni2 Ni 0.24813 0.29206 0.68150 1.00000
  Ni3 Ni 0.74955 0.79125 0.82120 1.00000
  Ni4 Ni 0.74923 0.71125 0.32470 1.00000
  Ni5 Ni 0.24973 0.88314 0.69342 1.00000
  Ni6 Ni 0.24983 0.61211 0.19799 1.00000
  Ni7 Ni 0.75135 0.11788 0.30565 1.00000
  Ni8 Ni 0.74845 0.37850 0.80224 1.00000
  Ni9 Ni 0.24801 0.40863 0.48866 1.00000
  Ni10 Ni 0.25037 0.08933 0.99433 1.00000
  Ni11 Ni 0.74850 0.58997 0.51040 1.00000
  Ni12 Ni 0.75004 0.90669 0.01165 1.00000
  Ni13 Ni 0.24947 0.47063 0.92707 1.00000
  Ni14 Ni 0.25078 0.02662 0.43211 1.00000
  Ni15 Ni 0.74983 0.52673 0.06698 1.00000
  Ni16 Ni 0.74978 0.97810 0.57107 1.00000
  Ni17 Ni 0.25347 0.79568 0.48837 1.00000
  Ni18 Ni 0.74672 0.29332 0.00949 1.00000
  Ni19 Ni 0.75776 0.20640 0.50795 1.00000
  As1 As 0.24963 0.41184 0.11127 1.00000
  As2 As 0.25041 0.09250 0.61353 1.00000
  As3 As 0.74949 0.58424 0.87828 1.00000
  As4 As 0.75093 0.91173 0.38921 1.00000
  As5 As 0.24840 0.26919 0.87562 1.00000
  As6 As 0.25230 0.22883 0.37322 1.00000
  As7 As 0.74992 0.72812 0.13335 1.00000
  As8 As 0.75025 0.77379 0.62613 1.00000
  As9 As 0.24912 0.60393 0.39446 1.00000
  As10 As 0.24977 0.90383 0.88981 1.00000
  As11 As 0.74832 0.39375 0.60616 1.00000
  As12 As 0.75053 0.10386 0.10913 1.00000

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