Ba17Er16Ni8Ir4O57
Alexandria ALEXAlex-ID: agm010699571 · 空间群: I4/m (#87)
基础信息
化学式
Ba17Er16Ni8Ir4O57
Alex-ID
agm010699571
元素数
5
位点数
102
空间群
I4/m (#87)
晶系
tetragonal
体积
1,498.37
ų
晶胞参数 a
16.4399
Å
晶胞参数 b
16.4399
Å
晶胞参数 c
16.4399
Å
α 角
91.73
°
β 角
91.73
°
γ 角
159.97
°
组成
元素组成（原子分数）
组成信息
化学式
Ba17Er16Ni8Ir4O57
Ba
17.00 · 16.7%
Er
16.00 · 15.7%
Ni
8.00 · 7.8%
Ir
4.00 · 3.9%
O
57.00 · 55.9%
能量与稳定性
凸包上方能量
0.0282
eV/atom
形成能
-2.8784
eV/atom
校正后总能量
-763.6226
eV
原始总能量
-706.2801
eV
电子结构
间接带隙
0.0361
eV
直接带隙
0.0748
eV
费米能级态密度
23.7683
总磁矩
20.2619
μB
其他信息
原型 ID
A4B8C16D17E57_0_spg87
分解产物
Ba5Er8Ni4O21 Ba2ErIrO6 BaO Ni
计算时间
2024-12-02 13:08:57.806784
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: agm010699571).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010699571
data_agm010699571
_cell_length_a 16.43988
_cell_length_b 16.43988
_cell_length_c 16.43988
_cell_angle_alpha 91.73237
_cell_angle_beta 91.73237
_cell_angle_gamma 159.97413
_cell_volume 1498.37456
_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 0.27274 0.11222 0.38496 1.00000
Ba2 Ba 0.44219 0.06652 0.50871 1.00000
Ba3 Ba 0.34820 0.65622 0.00442 1.00000
Ba4 Ba 0.81049 0.73242 0.54291 1.00000
Ba5 Ba 0.73242 0.18951 0.92193 1.00000
Ba6 Ba 0.93348 0.44219 0.37566 1.00000
Ba7 Ba 0.88778 0.27274 0.16052 1.00000
Ba8 Ba 0.34378 0.34820 0.69198 1.00000
Ba9 Ba 0.11222 0.72726 0.83948 1.00000
Ba10 Ba 0.65622 0.65180 0.30802 1.00000
Ba11 Ba 0.26758 0.81049 0.07807 1.00000
Ba12 Ba 0.55781 0.93348 0.49129 1.00000
Ba13 Ba 0.18951 0.26758 0.45709 1.00000
Ba14 Ba 0.65180 0.34378 0.99558 1.00000
Ba15 Ba 0.06652 0.55781 0.62434 1.00000
Ba16 Ba 0.00000 0.00000 0.00000 1.00000
Ba17 Ba 0.72726 0.88778 0.61504 1.00000
Er1 Er 0.49279 0.74849 0.24128 1.00000
Er2 Er 0.94668 0.82733 0.77401 1.00000
Er3 Er 0.04966 0.32598 0.37565 1.00000
Er4 Er 0.05332 0.17267 0.22599 1.00000
Er5 Er 0.51198 0.40025 0.91223 1.00000
Er6 Er 0.32598 0.95034 0.27632 1.00000
Er7 Er 0.59975 0.51198 0.11173 1.00000
Er8 Er 0.74849 0.50721 0.25570 1.00000
Er9 Er 0.95034 0.67402 0.62435 1.00000
Er10 Er 0.82733 0.05332 0.88064 1.00000
Er11 Er 0.40025 0.48802 0.88827 1.00000
Er12 Er 0.48802 0.59975 0.08777 1.00000
Er13 Er 0.50721 0.25151 0.75872 1.00000
Er14 Er 0.25151 0.49279 0.74430 1.00000
Er15 Er 0.67402 0.04966 0.72368 1.00000
Er16 Er 0.17267 0.94668 0.11936 1.00000
Ni1 Ni 0.61866 0.79200 0.41066 1.00000
Ni2 Ni 0.20800 0.61866 0.82666 1.00000
Ni3 Ni 0.92675 0.12979 0.05653 1.00000
Ni4 Ni 0.12979 0.07325 0.20304 1.00000
Ni5 Ni 0.38134 0.20800 0.58934 1.00000
Ni6 Ni 0.87021 0.92675 0.79696 1.00000
Ni7 Ni 0.07325 0.87021 0.94347 1.00000
Ni8 Ni 0.79200 0.38134 0.17334 1.00000
Ir1 Ir 0.58297 0.14472 0.72769 1.00000
Ir2 Ir 0.41703 0.85528 0.27231 1.00000
Ir3 Ir 0.85528 0.58297 0.43825 1.00000
Ir4 Ir 0.14472 0.41703 0.56175 1.00000
O1 O 0.23795 0.70023 0.93817 1.00000
O2 O 0.39189 0.76769 0.15958 1.00000
O3 O 0.71979 0.07510 0.31056 1.00000
O4 O 0.23547 0.59077 0.31056 1.00000
O5 O 0.42294 0.27548 0.20359 1.00000
O6 O 0.94577 0.56533 0.51110 1.00000
O7 O 0.76769 0.60811 0.37580 1.00000
O8 O 0.60156 0.12140 0.23257 1.00000
O9 O 0.60811 0.23231 0.84042 1.00000
O10 O 0.49785 0.17841 0.17560 1.00000
O11 O 0.84322 0.84350 0.68672 1.00000
O12 O 0.23231 0.39189 0.62420 1.00000
O13 O 0.76453 0.40923 0.68944 1.00000
O14 O 0.33989 0.18503 0.02442 1.00000
O15 O 0.57706 0.72452 0.79641 1.00000
O16 O 0.68453 0.66011 0.84514 1.00000
O17 O 0.70023 0.76205 0.46228 1.00000
O18 O 0.27548 0.07189 0.85254 1.00000
O19 O 0.81497 0.83939 0.15486 1.00000
O20 O 0.29977 0.23795 0.53772 1.00000
O21 O 0.15678 0.15650 0.31328 1.00000
O22 O 0.66011 0.81497 0.97558 1.00000
O23 O 0.43467 0.94577 0.38044 1.00000
O24 O 0.84350 0.15678 0.00027 1.00000
O25 O 0.92490 0.23547 0.64469 1.00000
O26 O 0.28021 0.92490 0.68944 1.00000
O27 O 0.00280 0.32225 0.82440 1.00000
O28 O 0.40923 0.71979 0.64469 1.00000
O29 O 0.83939 0.68453 0.02442 1.00000
O30 O 0.17841 0.00280 0.68055 1.00000
O31 O 0.88883 0.36899 0.76743 1.00000
O32 O 0.50215 0.82159 0.82440 1.00000
O33 O 0.18503 0.16061 0.84514 1.00000
O34 O 0.92811 0.78065 0.20359 1.00000
O35 O 0.82159 0.99720 0.31945 1.00000
O36 O 0.56533 0.05423 0.61956 1.00000
O37 O 0.99720 0.67775 0.17560 1.00000
O38 O 0.67775 0.50215 0.68055 1.00000
O39 O 0.72452 0.92811 0.14746 1.00000
O40 O 0.63101 0.39844 0.51984 1.00000
O41 O 0.50000 0.50000 0.00000 1.00000
O42 O 0.11117 0.63101 0.23257 1.00000
O43 O 0.36899 0.60156 0.48016 1.00000
O44 O 0.16061 0.31547 0.97558 1.00000
O45 O 0.39844 0.87860 0.76743 1.00000
O46 O 0.76205 0.29977 0.06183 1.00000
O47 O 0.07189 0.21935 0.79641 1.00000
O48 O 0.87860 0.11117 0.48016 1.00000
O49 O 0.31547 0.33989 0.15486 1.00000
O50 O 0.12140 0.88883 0.51984 1.00000
O51 O 0.32225 0.49785 0.31945 1.00000
O52 O 0.15650 0.84322 0.99973 1.00000
O53 O 0.07510 0.76453 0.35531 1.00000
O54 O 0.78065 0.57706 0.85254 1.00000
O55 O 0.05423 0.43467 0.48890 1.00000
O56 O 0.59077 0.28021 0.35531 1.00000
O57 O 0.21935 0.42294 0.14746 1.00000
