Ba13Ho8Co4Ir4O37
Alexandria ALEXAlex-ID: agm010682189 · 空间群: I4/m (#87)
基础信息
化学式
Ba13Ho8Co4Ir4O37
Alex-ID
agm010682189
元素数
5
位点数
66
空间群
I4/m (#87)
晶系
tetragonal
体积
1,016.01
ų
晶胞参数 a
13.5936
Å
晶胞参数 b
13.5936
Å
晶胞参数 c
13.5936
Å
α 角
92.57
°
β 角
92.57
°
γ 角
155.55
°
组成
元素组成（原子分数）
组成信息
化学式
Ba13Ho8Co4Ir4O37
Ba
13.00 · 19.7%
Ho
8.00 · 12.1%
Co
4.00 · 6.1%
Ir
4.00 · 6.1%
O
37.00 · 56.1%
能量与稳定性
凸包上方能量
0.0201
eV/atom
形成能
-2.8046
eV/atom
校正后总能量
-494.1222
eV
原始总能量
-460.6414
eV
电子结构
间接带隙
0.0076
eV
直接带隙
0.0161
eV
费米能级态密度
22.5679
总磁矩
16.2164
μB
其他信息
原型 ID
A4B4C8D13E37_0_spg87
分解产物
Ba2HoIrO6 Ba2CoO3 Ba5Ho8Co4O21 BaO Ir
计算时间
2025-03-06 08:49:02
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: agm010682189).
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 agm010682189
data_agm010682189
_cell_length_a 13.59362
_cell_length_b 13.59362
_cell_length_c 13.59362
_cell_angle_alpha 92.56940
_cell_angle_beta 92.56940
_cell_angle_gamma 155.55251
_cell_volume 1016.01008
_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 0.07477 0.20153 0.27629 1.00000
Ba2 Ba 0.60688 0.98370 0.59058 1.00000
Ba3 Ba 0.43619 0.63741 0.07361 1.00000
Ba4 Ba 0.01630 0.60688 0.62318 1.00000
Ba5 Ba 0.39312 0.01630 0.40942 1.00000
Ba6 Ba 0.56381 0.36259 0.92639 1.00000
Ba7 Ba 0.36259 0.43619 0.79878 1.00000
Ba8 Ba 0.63741 0.56381 0.20122 1.00000
Ba9 Ba 0.20153 0.92523 0.12676 1.00000
Ba10 Ba 0.98370 0.39312 0.37682 1.00000
Ba11 Ba 0.00000 0.00000 0.00000 1.00000
Ba12 Ba 0.79847 0.07477 0.87324 1.00000
Ba13 Ba 0.92523 0.79847 0.72371 1.00000
Ho1 Ho 0.23886 0.69323 0.93210 1.00000
Ho2 Ho 0.37887 0.81675 0.19561 1.00000
Ho3 Ho 0.18325 0.37887 0.56212 1.00000
Ho4 Ho 0.76114 0.30677 0.06790 1.00000
Ho5 Ho 0.30677 0.23886 0.54563 1.00000
Ho6 Ho 0.81675 0.62113 0.43788 1.00000
Ho7 Ho 0.62113 0.18325 0.80439 1.00000
Ho8 Ho 0.69323 0.76114 0.45437 1.00000
Co1 Co 0.90090 0.22348 0.12438 1.00000
Co2 Co 0.22348 0.09910 0.32258 1.00000
Co3 Co 0.09910 0.77652 0.87562 1.00000
Co4 Co 0.77652 0.90090 0.67742 1.00000
Ir1 Ir 0.79949 0.46225 0.26173 1.00000
Ir2 Ir 0.53775 0.79949 0.33724 1.00000
Ir3 Ir 0.46225 0.20051 0.66276 1.00000
Ir4 Ir 0.20051 0.53775 0.73827 1.00000
O1 O 0.30227 0.58355 0.88582 1.00000
O2 O 0.22181 0.52607 0.23531 1.00000
O3 O 0.51753 0.10200 0.61954 1.00000
O4 O 0.10200 0.48247 0.58447 1.00000
O5 O 0.85272 0.06924 0.43856 1.00000
O6 O 0.42789 0.01708 0.94245 1.00000
O7 O 0.01350 0.77819 0.30425 1.00000
O8 O 0.57211 0.98292 0.05755 1.00000
O9 O 0.48247 0.89800 0.38046 1.00000
O10 O 0.87395 0.93798 0.81193 1.00000
O11 O 0.01708 0.07463 0.58919 1.00000
O12 O 0.77819 0.47393 0.76469 1.00000
O13 O 0.63068 0.41416 0.56144 1.00000
O14 O 0.36932 0.58584 0.43856 1.00000
O15 O 0.89800 0.51753 0.41553 1.00000
O16 O 0.06202 0.87395 0.93597 1.00000
O17 O 0.58584 0.14728 0.21653 1.00000
O18 O 0.47393 0.70925 0.69575 1.00000
O19 O 0.51456 0.57211 0.58919 1.00000
O20 O 0.41416 0.85272 0.78347 1.00000
O21 O 0.98650 0.22181 0.69575 1.00000
O22 O 0.12605 0.06202 0.18807 1.00000
O23 O 0.06924 0.63068 0.21653 1.00000
O24 O 0.69773 0.41645 0.11418 1.00000
O25 O 0.92537 0.51456 0.94245 1.00000
O26 O 0.58355 0.69773 0.28128 1.00000
O27 O 0.93076 0.36932 0.78347 1.00000
O28 O 0.29075 0.98650 0.76469 1.00000
O29 O 0.70925 0.01350 0.23531 1.00000
O30 O 0.48544 0.42789 0.41081 1.00000
O31 O 0.07463 0.48544 0.05755 1.00000
O32 O 0.50000 0.50000 0.00000 1.00000
O33 O 0.14728 0.93076 0.56144 1.00000
O34 O 0.52607 0.29075 0.30425 1.00000
O35 O 0.93798 0.12605 0.06403 1.00000
O36 O 0.98292 0.92537 0.41081 1.00000
O37 O 0.41645 0.30227 0.71872 1.00000
