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Na5EuTaAs4

Alexandria ALEX

Alex-ID: agm005280754 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Na5EuTaAs4
Alex-ID
agm005280754
元素数
4
位点数
22
空间群
Cc (#9)
晶系
monoclinic
体积
592.15
ų
晶胞参数 a
9.5593
Å
晶胞参数 b
9.5593
Å
晶胞参数 c
7.5006
Å
α 角
89.38
°
β 角
89.38
°
γ 角
120.22
°

组成

元素组成（原子分数）
组成信息
化学式
Na5EuTaAs4
Na
10.00 · 45.5%
Eu
2.00 · 9.1%
Ta
2.00 · 9.1%
As
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6164
eV/atom
校正后总能量
-108.2019
eV
原始总能量
-108.2019
eV

电子结构

间接带隙
0.2099
eV
直接带隙
0.2531
eV
费米能级态密度
21.2224
总磁矩
-14.0015
μB

其他信息

原型 ID

ABC4D5_16_spg9

分解产物

Na5EuTaAs4

计算时间

2022-12-12 20:17:14.130363

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: agm005280754).

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 agm005280754
data_agm005280754
_cell_length_a     9.55933
_cell_length_b     9.55933
_cell_length_c     7.50059
_cell_angle_alpha  89.37627
_cell_angle_beta   89.37627
_cell_angle_gamma  120.21554
_cell_volume       592.14679
_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
  Na1 Na 0.47203 0.53871 0.38564 1.00000
  Na2 Na 0.47042 0.93784 0.38485 1.00000
  Na3 Na 0.53871 0.47203 0.88564 1.00000
  Na4 Na 0.93784 0.47042 0.88485 1.00000
  Na5 Na 0.85414 0.13489 0.22134 1.00000
  Na6 Na 0.84683 0.70676 0.19358 1.00000
  Na7 Na 0.29152 0.14846 0.23493 1.00000
  Na8 Na 0.13489 0.85414 0.72134 1.00000
  Na9 Na 0.14846 0.29152 0.73493 1.00000
  Na10 Na 0.70676 0.84683 0.69358 1.00000
  Eu1 Eu 0.05901 0.53174 0.39223 1.00000
  Eu2 Eu 0.53174 0.05901 0.89223 1.00000
  Ta1 Ta 0.66361 0.33306 0.49879 1.00000
  Ta2 Ta 0.33306 0.66361 0.99879 1.00000
  As1 As 0.19529 0.81267 0.10890 1.00000
  As2 As 0.18952 0.38215 0.12014 1.00000
  As3 As 0.62211 0.81520 0.08818 1.00000
  As4 As 0.81267 0.19529 0.60890 1.00000
  As5 As 0.81520 0.62211 0.58818 1.00000
  As6 As 0.38215 0.18952 0.62014 1.00000
  As7 As 0.66818 0.32587 0.16612 1.00000
  As8 As 0.32587 0.66818 0.66612 1.00000
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