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Zr2PaTaC4

Alexandria ALEX

Alex-ID: agm004780903 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Zr2PaTaC4
Alex-ID
agm004780903
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
232.62
ų
晶胞参数 a
3.3557
Å
晶胞参数 b
6.1103
Å
晶胞参数 c
11.7980
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.94
°

组成

元素组成（原子分数）
组成信息
化学式
Zr2PaTaC4
Zr
4.00 · 25.0%
Pa
2.00 · 12.5%
Ta
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3509
eV/atom
形成能
-0.3554
eV/atom
校正后总能量
-156.3720
eV
原始总能量
-156.3720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0551
eV
费米能级态密度
7.9350
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_342_spg63

分解产物

ZrC PaTaC2

计算时间

2022-07-13 11:33:49.322491

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: agm004780903).

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 agm004780903
data_agm004780903
_cell_length_a     3.35574
_cell_length_b     6.11035
_cell_length_c     11.79800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.93786
_cell_volume       232.61526
_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
  Zr1 Zr 0.36823 0.73646 0.53222 1.00000
  Zr2 Zr 0.63177 0.26354 0.03222 1.00000
  Zr3 Zr 0.63177 0.26354 0.46778 1.00000
  Zr4 Zr 0.36823 0.73646 0.96778 1.00000
  Pa1 Pa 0.13309 0.26619 0.75000 1.00000
  Pa2 Pa 0.86691 0.73381 0.25000 1.00000
  Ta1 Ta 0.86639 0.73278 0.75000 1.00000
  Ta2 Ta 0.13361 0.26722 0.25000 1.00000
  C1 C 0.25584 0.51167 0.12204 1.00000
  C2 C 0.74416 0.48833 0.62204 1.00000
  C3 C 0.74416 0.48833 0.87796 1.00000
  C4 C 0.25584 0.51167 0.37796 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.47640 0.95281 0.75000 1.00000
  C8 C 0.52360 0.04719 0.25000 1.00000
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