Ce3Ti2(CrN4)3

Alexandria ALEX

Alex-ID: agm090126698 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Ce3Ti2(CrN4)3

Alex-ID

agm090126698

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

982.45

Å³

晶胞参数 a

10.8470

晶胞参数 b

10.8470

晶胞参数 c

10.8470

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ce3Ti2(CrN4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.0446

eV/atom

形成能

-1.2181

eV/atom

校正后总能量

-729.0101

原始总能量

-729.0101

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

50.7116

总磁矩

7.8371

μB

其他信息

原型 ID

A2B3C3D12_89_spg148

分解产物

Ti6CrN8 CrN2 Ce3CrN6

计算时间

2025-03-17 16:43:39

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: agm090126698).

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 agm090126698
data_agm090126698
_cell_length_a     10.84702
_cell_length_b     10.84702
_cell_length_c     10.84702
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       982.44691
_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 0.37500 0.12500 0.25000 1.00000
  Ce2 Ce 0.62500 0.87500 0.75000 1.00000
  Ce3 Ce 0.12500 0.37500 0.75000 1.00000
  Ce4 Ce 0.87500 0.62500 0.25000 1.00000
  Ce5 Ce 0.25000 0.37500 0.12500 1.00000
  Ce6 Ce 0.75000 0.62500 0.87500 1.00000
  Ce7 Ce 0.75000 0.12500 0.37500 1.00000
  Ce8 Ce 0.25000 0.87500 0.62500 1.00000
  Ce9 Ce 0.12500 0.25000 0.37500 1.00000
  Ce10 Ce 0.87500 0.75000 0.62500 1.00000
  Ce11 Ce 0.37500 0.75000 0.12500 1.00000
  Ce12 Ce 0.62500 0.25000 0.87500 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  Ti6 Ti 0.50000 0.50000 0.50000 1.00000
  Ti7 Ti 0.00000 0.50000 0.50000 1.00000
  Ti8 Ti 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.62500 0.37500 0.25000 1.00000
  Cr2 Cr 0.37500 0.62500 0.75000 1.00000
  Cr3 Cr 0.87500 0.12500 0.75000 1.00000
  Cr4 Cr 0.12500 0.87500 0.25000 1.00000
  Cr5 Cr 0.25000 0.62500 0.37500 1.00000
  Cr6 Cr 0.75000 0.37500 0.62500 1.00000
  Cr7 Cr 0.75000 0.87500 0.12500 1.00000
  Cr8 Cr 0.25000 0.12500 0.87500 1.00000
  Cr9 Cr 0.37500 0.25000 0.62500 1.00000
  Cr10 Cr 0.62500 0.75000 0.37500 1.00000
  Cr11 Cr 0.12500 0.75000 0.87500 1.00000
  Cr12 Cr 0.87500 0.25000 0.12500 1.00000
  N1 N 0.12079 0.01464 0.20323 1.00000
  N2 N 0.87921 0.98536 0.79677 1.00000
  N3 N 0.01464 0.31141 0.89385 1.00000
  N4 N 0.98536 0.68859 0.10615 1.00000
  N5 N 0.31141 0.91756 0.29677 1.00000
  N6 N 0.68859 0.08244 0.70323 1.00000
  N7 N 0.91756 0.12079 0.60615 1.00000
  N8 N 0.08244 0.87921 0.39385 1.00000
  N9 N 0.37921 0.58244 0.89385 1.00000
  N10 N 0.62079 0.41756 0.10615 1.00000
  N11 N 0.48536 0.37921 0.29677 1.00000
  N12 N 0.51464 0.62079 0.70323 1.00000
  N13 N 0.18859 0.48536 0.60615 1.00000
  N14 N 0.81141 0.51464 0.39385 1.00000
  N15 N 0.58244 0.18859 0.20323 1.00000
  N16 N 0.41756 0.81141 0.79677 1.00000
  N17 N 0.20323 0.12079 0.01464 1.00000
  N18 N 0.79677 0.87921 0.98536 1.00000
  N19 N 0.89385 0.01464 0.31141 1.00000
  N20 N 0.10615 0.98536 0.68859 1.00000
  N21 N 0.29677 0.31141 0.91756 1.00000
  N22 N 0.70323 0.68859 0.08244 1.00000
  N23 N 0.60615 0.91756 0.12079 1.00000
  N24 N 0.39385 0.08244 0.87921 1.00000
  N25 N 0.89385 0.37921 0.58244 1.00000
  N26 N 0.10615 0.62079 0.41756 1.00000
  N27 N 0.29677 0.48536 0.37921 1.00000
  N28 N 0.70323 0.51464 0.62079 1.00000
  N29 N 0.60615 0.18859 0.48536 1.00000
  N30 N 0.39385 0.81141 0.51464 1.00000
  N31 N 0.20323 0.58244 0.18859 1.00000
  N32 N 0.79677 0.41756 0.81141 1.00000
  N33 N 0.01464 0.20323 0.12079 1.00000
  N34 N 0.98536 0.79677 0.87921 1.00000
  N35 N 0.31141 0.89385 0.01464 1.00000
  N36 N 0.68859 0.10615 0.98536 1.00000
  N37 N 0.91756 0.29677 0.31141 1.00000
  N38 N 0.08244 0.70323 0.68859 1.00000
  N39 N 0.12079 0.60615 0.91756 1.00000
  N40 N 0.87921 0.39385 0.08244 1.00000
  N41 N 0.58244 0.89385 0.37921 1.00000
  N42 N 0.41756 0.10615 0.62079 1.00000
  N43 N 0.37921 0.29677 0.48536 1.00000
  N44 N 0.62079 0.70323 0.51464 1.00000
  N45 N 0.48536 0.60615 0.18859 1.00000
  N46 N 0.51464 0.39385 0.81141 1.00000
  N47 N 0.18859 0.20323 0.58244 1.00000
  N48 N 0.81141 0.79677 0.41756 1.00000

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