Ti3PdN

Alexandria ALEX

Alex-ID: agm003109239 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Ti3PdN

Alex-ID

agm003109239

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

279.07

Å³

晶胞参数 a

18.4095

晶胞参数 b

5.2464

晶胞参数 c

7.4430

α 角

90.00

β 角

157.16

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ti3PdN

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2808

eV/atom

形成能

-0.8218

eV/atom

校正后总能量

-163.7555

原始总能量

-163.7554

电子结构

间接带隙

0.0000

直接带隙

0.0194

费米能级态密度

17.8510

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_270_spg14

分解产物

Ti3PdN

计算时间

2016-02-15 12:12:44

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: agm003109239).

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 agm003109239
data_agm003109239
_cell_length_a     18.40951
_cell_length_b     5.24645
_cell_length_c     7.44301
_cell_angle_alpha  90.00000
_cell_angle_beta   157.15757
_cell_angle_gamma  90.00000
_cell_volume       279.06768
_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
  N1 N 0.11763 0.35826 0.61764 1.00000
  N2 N 0.88237 0.64174 0.38236 1.00000
  N3 N 0.38237 0.85826 0.88236 1.00000
  N4 N 0.61763 0.14174 0.11764 1.00000
  Pd1 Pd 0.41944 0.75004 0.41944 1.00000
  Pd2 Pd 0.58056 0.24996 0.58056 1.00000
  Pd3 Pd 0.08056 0.25004 0.08056 1.00000
  Pd4 Pd 0.91944 0.74996 0.91944 1.00000
  Ti1 Ti 0.22705 0.04662 0.72705 1.00000
  Ti2 Ti 0.77295 0.95338 0.27295 1.00000
  Ti3 Ti 0.27295 0.54662 0.77295 1.00000
  Ti4 Ti 0.72705 0.45338 0.22705 1.00000
  Ti5 Ti 0.34502 0.25004 0.34502 1.00000
  Ti6 Ti 0.65498 0.74996 0.65498 1.00000
  Ti7 Ti 0.15498 0.75004 0.15498 1.00000
  Ti8 Ti 0.84502 0.24996 0.84502 1.00000
  Ti9 Ti 0.55038 0.77588 0.05038 1.00000
  Ti10 Ti 0.44962 0.22412 0.94962 1.00000
  Ti11 Ti 0.94962 0.27588 0.44962 1.00000
  Ti12 Ti 0.05038 0.72412 0.55038 1.00000

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