SmThFeN3

Alexandria ALEX

Alex-ID: agm020902429 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

SmThFeN3

Alex-ID

agm020902429

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

167.62

Å³

晶胞参数 a

6.8241

晶胞参数 b

6.8241

晶胞参数 c

7.0000

α 角

74.94

β 角

74.94

γ 角

32.28

组成

元素组成（原子分数）

组成信息

化学式

SmThFeN3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3832

eV/atom

校正后总能量

-105.5310

原始总能量

-105.5310

电子结构

间接带隙

0.0000

直接带隙

0.0153

费米能级态密度

6.2493

总磁矩

4.4368

μB

其他信息

原型 ID

ABCD3_369_spg12

分解产物

SmThFeN3

计算时间

2024-10-23 23:19:55.071327

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: agm020902429).

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

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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 agm020902429
data_agm020902429
_cell_length_a     6.82406
_cell_length_b     6.82406
_cell_length_c     7.00001
_cell_angle_alpha  74.93957
_cell_angle_beta   74.93957
_cell_angle_gamma  32.28443
_cell_volume       167.61977
_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
  Sm1 Sm 0.64357 0.64357 0.42972 1.00000
  Sm2 Sm 0.35643 0.35643 0.57028 1.00000
  Th1 Th 0.35436 0.35436 0.07635 1.00000
  Th2 Th 0.64564 0.64564 0.92365 1.00000
  Fe1 Fe 0.99955 0.99955 0.74438 1.00000
  Fe2 Fe 0.00045 0.00045 0.25562 1.00000
  N1 N 0.15953 0.15953 0.67755 1.00000
  N2 N 0.16337 0.16337 0.16314 1.00000
  N3 N 0.49777 0.49777 0.75068 1.00000
  N4 N 0.83663 0.83663 0.83686 1.00000
  N5 N 0.50223 0.50223 0.24932 1.00000
  N6 N 0.84047 0.84047 0.32245 1.00000

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