Ba17Tb16Zn8Pd4O57
Alexandria ALEXAlex-ID: agm010696643 · 空间群: I4/m (#87)
基础信息
化学式
Ba17Tb16Zn8Pd4O57
Alex-ID
agm010696643
元素数
5
位点数
102
空间群
I4/m (#87)
晶系
tetragonal
体积
1,553.09
ų
晶胞参数 a
16.6444
Å
晶胞参数 b
16.6444
Å
晶胞参数 c
16.6444
Å
α 角
91.73
°
β 角
91.73
°
γ 角
160.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba17Tb16Zn8Pd4O57
Ba
17.00 · 16.7%
Tb
16.00 · 15.7%
Zn
8.00 · 7.8%
Pd
4.00 · 3.9%
O
57.00 · 55.9%
能量与稳定性
凸包上方能量
0.0010
eV/atom
形成能
-2.9666
eV/atom
校正后总能量
-723.0163
eV
原始总能量
-682.9858
eV
电子结构
间接带隙
1.6496
eV
直接带隙
1.6739
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A4B8C16D17E57_0_spg87
分解产物
Ba13Tb8Zn4Pd4O37 BaZnO2 Tb2O3
计算时间
2024-12-02 06:54:45.018777
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: agm010696643).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010696643
data_agm010696643
_cell_length_a 16.64444
_cell_length_b 16.64444
_cell_length_c 16.64444
_cell_angle_alpha 91.72782
_cell_angle_beta 91.72782
_cell_angle_gamma 160.00073
_cell_volume 1553.08731
_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 0.88765 0.27752 0.16517 1.00000
Ba2 Ba 0.93237 0.44119 0.37355 1.00000
Ba3 Ba 0.34074 0.35052 0.69126 1.00000
Ba4 Ba 0.26794 0.81076 0.07870 1.00000
Ba5 Ba 0.81076 0.73206 0.54282 1.00000
Ba6 Ba 0.55881 0.93237 0.49118 1.00000
Ba7 Ba 0.72248 0.88765 0.61012 1.00000
Ba8 Ba 0.64948 0.34074 0.99022 1.00000
Ba9 Ba 0.27752 0.11235 0.38988 1.00000
Ba10 Ba 0.35052 0.65926 0.00978 1.00000
Ba11 Ba 0.18924 0.26794 0.45718 1.00000
Ba12 Ba 0.06763 0.55881 0.62645 1.00000
Ba13 Ba 0.73206 0.18924 0.92130 1.00000
Ba14 Ba 0.65926 0.64948 0.30874 1.00000
Ba15 Ba 0.44119 0.06763 0.50882 1.00000
Ba16 Ba 0.00000 0.00000 0.00000 1.00000
Ba17 Ba 0.11235 0.72248 0.83483 1.00000
Tb1 Tb 0.24944 0.49302 0.74246 1.00000
Tb2 Tb 0.17242 0.94731 0.11974 1.00000
Tb3 Tb 0.67299 0.04966 0.72264 1.00000
Tb4 Tb 0.82758 0.05269 0.88026 1.00000
Tb5 Tb 0.60008 0.51195 0.11203 1.00000
Tb6 Tb 0.04966 0.32701 0.37667 1.00000
Tb7 Tb 0.48805 0.60008 0.08814 1.00000
Tb8 Tb 0.49302 0.75056 0.24359 1.00000
Tb9 Tb 0.32701 0.95034 0.27736 1.00000
Tb10 Tb 0.94731 0.82758 0.77489 1.00000
Tb11 Tb 0.51195 0.39992 0.91186 1.00000
Tb12 Tb 0.39992 0.48805 0.88797 1.00000
Tb13 Tb 0.75056 0.50698 0.25754 1.00000
Tb14 Tb 0.50698 0.24944 0.75641 1.00000
Tb15 Tb 0.95034 0.67299 0.62333 1.00000
Tb16 Tb 0.05269 0.17242 0.22511 1.00000
Zn1 Zn 0.21236 0.62078 0.83314 1.00000
Zn2 Zn 0.37922 0.21236 0.59159 1.00000
Zn3 Zn 0.86579 0.92402 0.78981 1.00000
Zn4 Zn 0.92402 0.13421 0.05822 1.00000
Zn5 Zn 0.78764 0.37922 0.16686 1.00000
Zn6 Zn 0.07598 0.86579 0.94178 1.00000
Zn7 Zn 0.13421 0.07598 0.21019 1.00000
Zn8 Zn 0.62078 0.78764 0.40841 1.00000
Pd1 Pd 0.85582 0.58340 0.43922 1.00000
Pd2 Pd 0.14418 0.41660 0.56078 1.00000
Pd3 Pd 0.41660 0.85582 0.27242 1.00000
Pd4 Pd 0.58340 0.14418 0.72758 1.00000
O1 O 0.29935 0.24023 0.53958 1.00000
O2 O 0.23080 0.39101 0.62181 1.00000
O3 O 0.40850 0.71904 0.64336 1.00000
O4 O 0.92432 0.23486 0.64336 1.00000
O5 O 0.22023 0.42423 0.14830 1.00000
O6 O 0.43520 0.94483 0.38003 1.00000
O7 O 0.39101 0.76920 0.16021 1.00000
O8 O 0.36941 0.60127 0.47983 1.00000
O9 O 0.76920 0.60899 0.37819 1.00000
O10 O 0.32062 0.49721 0.31985 1.00000
O11 O 0.15766 0.84013 0.99779 1.00000
O12 O 0.60899 0.23080 0.83979 1.00000
O13 O 0.07568 0.76514 0.35664 1.00000
O14 O 0.31584 0.33946 0.15527 1.00000
O15 O 0.77977 0.57577 0.85170 1.00000
O16 O 0.83943 0.68416 0.02363 1.00000
O17 O 0.24023 0.70065 0.94088 1.00000
O18 O 0.42423 0.27593 0.20400 1.00000
O19 O 0.66054 0.81581 0.97637 1.00000
O20 O 0.75977 0.29935 0.05912 1.00000
O21 O 0.84234 0.15987 0.00221 1.00000
O22 O 0.68416 0.66054 0.84473 1.00000
O23 O 0.05517 0.43520 0.49036 1.00000
O24 O 0.84013 0.84234 0.68248 1.00000
O25 O 0.28096 0.92432 0.68946 1.00000
O26 O 0.59150 0.28096 0.35664 1.00000
O27 O 0.17736 0.00077 0.68015 1.00000
O28 O 0.76514 0.40850 0.68946 1.00000
O29 O 0.81581 0.83943 0.15527 1.00000
O30 O 0.49721 0.17736 0.17659 1.00000
O31 O 0.12145 0.88958 0.52017 1.00000
O32 O 0.67938 0.50279 0.68015 1.00000
O33 O 0.33946 0.18419 0.02363 1.00000
O34 O 0.72407 0.92807 0.14830 1.00000
O35 O 0.50279 0.82264 0.82341 1.00000
O36 O 0.94483 0.56480 0.50964 1.00000
O37 O 0.82264 0.99923 0.31985 1.00000
O38 O 0.99923 0.67938 0.17659 1.00000
O39 O 0.57577 0.72407 0.79600 1.00000
O40 O 0.11042 0.63059 0.23187 1.00000
O41 O 0.50000 0.50000 0.00000 1.00000
O42 O 0.87855 0.11042 0.47983 1.00000
O43 O 0.88958 0.36941 0.76813 1.00000
O44 O 0.18419 0.16057 0.84473 1.00000
O45 O 0.63059 0.39873 0.52017 1.00000
O46 O 0.70065 0.75977 0.46042 1.00000
O47 O 0.27593 0.07193 0.85170 1.00000
O48 O 0.39873 0.87855 0.76813 1.00000
O49 O 0.16057 0.31584 0.97637 1.00000
O50 O 0.60127 0.12145 0.23187 1.00000
O51 O 0.00077 0.32062 0.82341 1.00000
O52 O 0.15987 0.15766 0.31752 1.00000
O53 O 0.71904 0.07568 0.31054 1.00000
O54 O 0.92807 0.77977 0.20400 1.00000
O55 O 0.56480 0.05517 0.61997 1.00000
O56 O 0.23486 0.59150 0.31054 1.00000
O57 O 0.07193 0.22023 0.79600 1.00000
