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EuBPdN

Alexandria ALEX

Alex-ID: agm002201088 · 空间群: P4/nmm (#129)

基础信息

化学式
EuBPdN
Alex-ID
agm002201088
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
114.75
ų
晶胞参数 a
3.8417
Å
晶胞参数 b
3.8417
Å
晶胞参数 c
7.7751
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
EuBPdN
Eu
2.00 · 25.0%
B
2.00 · 25.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
-1.0230
eV/atom
校正后总能量
-68.3786
eV
原始总能量
-68.3786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0346
eV
费米能级态密度
15.4156
总磁矩
-13.9469
μB

其他信息

原型 ID

ABCD_1536_spg129

分解产物

EuPd BN

计算时间

2023-03-24 09:13:18.311939

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: agm002201088).

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 agm002201088
data_agm002201088
_cell_length_a     3.84167
_cell_length_b     3.84167
_cell_length_c     7.77514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.74892
_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
  Eu1 Eu 0.75000 0.75000 0.83691 1.00000
  Eu2 Eu 0.25000 0.25000 0.16309 1.00000
  B1 B 0.75000 0.75000 0.33522 1.00000
  B2 B 0.25000 0.25000 0.66478 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  N1 N 0.25000 0.25000 0.84263 1.00000
  N2 N 0.75000 0.75000 0.15737 1.00000
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