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BaPmIrO6

Alexandria ALEX

Alex-ID: agm005069331 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
BaPmIrO6
Alex-ID
agm005069331
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
159.09
ų
晶胞参数 a
5.7346
Å
晶胞参数 b
5.7346
Å
晶胞参数 c
5.5861
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaPmIrO6
Ba
1.00 · 11.1%
Pm
1.00 · 11.1%
Ir
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0829
eV/atom
形成能
-2.3073
eV/atom
校正后总能量
-66.0493
eV
原始总能量
-61.8356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
5.9946
总磁矩
2.0270
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Ba2IrO6 Ba4Ir6O19 BaO10 PmO2

计算时间

2022-12-17 00:21:50.926973

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: agm005069331).

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 agm005069331
data_agm005069331
_cell_length_a     5.73461
_cell_length_b     5.73462
_cell_length_c     5.58607
_cell_angle_alpha  89.99971
_cell_angle_beta   90.00096
_cell_angle_gamma  59.99701
_cell_volume       159.08614
_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
  Ba1 Ba 0.99996 0.99999 0.99999 1.00000
  Pm1 Pm 0.66661 0.66664 0.49999 1.00000
  Ir1 Ir 0.33332 0.33334 0.49999 1.00000
  O1 O 0.05145 0.34573 0.30195 1.00000
  O2 O 0.34569 0.05148 0.69803 1.00000
  O3 O 0.60273 0.34583 0.69806 1.00000
  O4 O 0.05129 0.60296 0.69799 1.00000
  O5 O 0.34580 0.60277 0.30192 1.00000
  O6 O 0.60292 0.05132 0.30199 1.00000
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