导航

HEAS Data Platform · 材料科学计算数据库

ErTm2PaCo2

Alexandria ALEX

Alex-ID: agm004751069 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
ErTm2PaCo2
Alex-ID
agm004751069
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
282.06
ų
晶胞参数 a
6.6653
Å
晶胞参数 b
6.7625
Å
晶胞参数 c
7.8548
Å
α 角
115.50
°
β 角
115.11
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ErTm2PaCo2
Er
2.00 · 16.7%
Tm
4.00 · 33.3%
Pa
2.00 · 16.7%
Co
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1262
eV/atom
形成能
-0.1822
eV/atom
校正后总能量
-76.6911
eV
原始总能量
-76.6911
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
12.9147
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_290_spg72

分解产物

Er5Tm Er2PaCo2 Tm2PaCo2

计算时间

2022-07-11 20:02:42.961687

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: agm004751069).

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 agm004751069
data_agm004751069
_cell_length_a     6.66534
_cell_length_b     6.76254
_cell_length_c     7.85485
_cell_angle_alpha  115.49733
_cell_angle_beta   115.10522
_cell_angle_gamma  90.00000
_cell_volume       282.06386
_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
  Er1 Er 0.25000 0.00000 0.00000 1.00000
  Er2 Er 0.75000 0.00000 0.00000 1.00000
  Tm1 Tm 0.70166 0.90130 0.40333 1.00000
  Tm2 Tm 0.20166 0.50203 0.40333 1.00000
  Tm3 Tm 0.79834 0.49797 0.59667 1.00000
  Tm4 Tm 0.29834 0.09870 0.59667 1.00000
  Pa1 Pa 0.75000 0.50000 0.00000 1.00000
  Pa2 Pa 0.25000 0.50000 0.00000 1.00000
  Co1 Co 0.40811 0.61473 0.81623 1.00000
  Co2 Co 0.59189 0.38527 0.18377 1.00000
  Co3 Co 0.09189 0.79850 0.18377 1.00000
  Co4 Co 0.90811 0.20150 0.81623 1.00000
获取直接链接