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Pm4Te3C

Alexandria ALEX

Alex-ID: agm003557331 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Pm4Te3C
Alex-ID
agm003557331
元素数
3
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
545.04
ų
晶胞参数 a
6.1814
Å
晶胞参数 b
9.3155
Å
晶胞参数 c
9.4652
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Te3C
Pm
8.00 · 50.0%
Te
6.00 · 37.5%
C
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2148
eV/atom
形成能
-0.9183
eV/atom
校正后总能量
-89.9960
eV
原始总能量
-89.9960
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
12.1379
总磁矩
0.0005
μB

其他信息

原型 ID

AB3C4_358_spg31

分解产物

Pm6Te5C Pm3TeC Pm2TeC2

计算时间

2022-03-22 09:12:19.997263

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: agm003557331).

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 agm003557331
data_agm003557331
_cell_length_a     6.18142
_cell_length_b     9.31551
_cell_length_c     9.46524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       545.03749
_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
  Pm1 Pm 0.06200 0.93318 0.00000 1.00000
  Pm2 Pm 0.60201 0.18699 0.00000 1.00000
  Pm3 Pm 0.07010 0.31111 0.21428 1.00000
  Pm4 Pm 0.57010 0.68889 0.28572 1.00000
  Pm5 Pm 0.10201 0.81301 0.50000 1.00000
  Pm6 Pm 0.56200 0.06682 0.50000 1.00000
  Pm7 Pm 0.57010 0.68889 0.71428 1.00000
  Pm8 Pm 0.07010 0.31111 0.78572 1.00000
  Te1 Te 0.56665 0.86405 0.00000 1.00000
  Te2 Te 0.07348 0.65374 0.21377 1.00000
  Te3 Te 0.57348 0.34626 0.28623 1.00000
  Te4 Te 0.06665 0.13595 0.50000 1.00000
  Te5 Te 0.57348 0.34626 0.71377 1.00000
  Te6 Te 0.07348 0.65374 0.78623 1.00000
  C1 C 0.99745 0.18786 0.00000 1.00000
  C2 C 0.49745 0.81214 0.50000 1.00000
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