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Ca2ThFeN4

Alexandria ALEX

Alex-ID: agm004784635 · 空间群: Cmcm (#63)

基础信息

化学式
Ca2ThFeN4
Alex-ID
agm004784635
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
225.61
ų
晶胞参数 a
3.4206
Å
晶胞参数 b
5.8827
Å
晶胞参数 c
11.7182
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.90
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2ThFeN4
Ca
4.00 · 25.0%
Th
2.00 · 12.5%
Fe
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2116
eV/atom
形成能
-0.9456
eV/atom
校正后总能量
-118.5281
eV
原始总能量
-118.5281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
6.6857
总磁矩
2.1108
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

CaFeN2 CaThN2

计算时间

2023-01-27 16:46:16.001219

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: agm004784635).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004784635
data_agm004784635
_cell_length_a     3.42059
_cell_length_b     5.88268
_cell_length_c     11.71822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90190
_cell_volume       225.61146
_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
  Ca1 Ca 0.36838 0.73676 0.54295 1.00000
  Ca2 Ca 0.63162 0.26324 0.04295 1.00000
  Ca3 Ca 0.63162 0.26324 0.45705 1.00000
  Ca4 Ca 0.36838 0.73676 0.95705 1.00000
  Th1 Th 0.09378 0.18755 0.75000 1.00000
  Th2 Th 0.90622 0.81245 0.25000 1.00000
  Fe1 Fe 0.82993 0.65986 0.75000 1.00000
  Fe2 Fe 0.17007 0.34014 0.25000 1.00000
  N1 N 0.27960 0.55919 0.14164 1.00000
  N2 N 0.72040 0.44081 0.64164 1.00000
  N3 N 0.72040 0.44081 0.85836 1.00000
  N4 N 0.27960 0.55919 0.35836 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.41654 0.83308 0.75000 1.00000
  N8 N 0.58346 0.16692 0.25000 1.00000
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