Ba2Cr2H2OF10
Alexandria ALEXAlex-ID: agm006292997 · 空间群: Cmce (#64)
基础信息
化学式
Ba2Cr2H2OF10
Alex-ID
agm006292997
元素数
5
位点数
68
空间群
Cmce (#64)
晶系
orthorhombic
体积
968.34
ų
晶胞参数 a
11.1932
Å
晶胞参数 b
11.1932
Å
晶胞参数 c
11.3863
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.25
°
组成
元素组成（原子分数）
组成信息
化学式
Ba2Cr2H2OF10
Ba
8.00 · 11.8%
Cr
8.00 · 11.8%
H
8.00 · 11.8%
O
4.00 · 5.9%
F
40.00 · 58.8%
能量与稳定性
凸包上方能量
0.0057
eV/atom
形成能
-3.1923
eV/atom
校正后总能量
-412.0169
eV
原始总能量
-393.1037
eV
电子结构
间接带隙
2.7401
eV
直接带隙
2.7401
eV
费米能级态密度
0.0000
总磁矩
24.0000
μB
其他信息
原型 ID
AB2C2D2E10_7_spg64
分解产物
H2O BaCrF5
计算时间
2024-12-25 03:55:58
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: agm006292997).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006292997
data_agm006292997
_cell_length_a 11.19319
_cell_length_b 11.19319
_cell_length_c 11.38635
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 137.25063
_cell_volume 968.34239
_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 0.03356 0.46644 0.25000 1.00000
Ba2 Ba 0.46644 0.03356 0.75000 1.00000
Ba3 Ba 0.96644 0.53356 0.75000 1.00000
Ba4 Ba 0.53356 0.96644 0.25000 1.00000
Ba5 Ba 0.61497 0.38503 0.04881 1.00000
Ba6 Ba 0.38503 0.61497 0.95119 1.00000
Ba7 Ba 0.88503 0.11497 0.54881 1.00000
Ba8 Ba 0.11497 0.88503 0.45119 1.00000
Cr1 Cr 0.21702 0.28298 0.25000 1.00000
Cr2 Cr 0.28298 0.21702 0.75000 1.00000
Cr3 Cr 0.78298 0.71702 0.75000 1.00000
Cr4 Cr 0.71702 0.78298 0.25000 1.00000
Cr5 Cr 0.68383 0.31617 0.43069 1.00000
Cr6 Cr 0.31617 0.68383 0.56931 1.00000
Cr7 Cr 0.81617 0.18383 0.93069 1.00000
Cr8 Cr 0.18383 0.81617 0.06931 1.00000
H1 H 0.66384 0.53532 0.41397 1.00000
H2 H 0.53532 0.66384 0.58603 1.00000
H3 H 0.03532 0.16384 0.91397 1.00000
H4 H 0.16384 0.03532 0.08603 1.00000
H5 H 0.33616 0.46468 0.58603 1.00000
H6 H 0.46468 0.33616 0.41397 1.00000
H7 H 0.96468 0.83616 0.08603 1.00000
H8 H 0.83616 0.96468 0.91397 1.00000
O1 O 0.58767 0.41233 0.44168 1.00000
O2 O 0.41233 0.58767 0.55832 1.00000
O3 O 0.91233 0.08767 0.94168 1.00000
O4 O 0.08767 0.91233 0.05832 1.00000
F1 F 0.10750 0.30851 0.36299 1.00000
F2 F 0.30851 0.10750 0.63701 1.00000
F3 F 0.80851 0.60750 0.86299 1.00000
F4 F 0.60750 0.80851 0.13701 1.00000
F5 F 0.89250 0.69149 0.63701 1.00000
F6 F 0.69149 0.89250 0.36299 1.00000
F7 F 0.19149 0.39250 0.13701 1.00000
F8 F 0.39250 0.19149 0.86299 1.00000
F9 F 0.92202 0.54827 0.42205 1.00000
F10 F 0.54827 0.92202 0.57795 1.00000
F11 F 0.04827 0.42202 0.92205 1.00000
F12 F 0.42202 0.04827 0.07795 1.00000
F13 F 0.07798 0.45173 0.57795 1.00000
F14 F 0.45173 0.07798 0.42205 1.00000
F15 F 0.95173 0.57798 0.07795 1.00000
F16 F 0.57798 0.95173 0.92205 1.00000
F17 F 0.80698 0.74087 0.36985 1.00000
F18 F 0.74087 0.80698 0.63015 1.00000
F19 F 0.24087 0.30698 0.86985 1.00000
F20 F 0.30698 0.24087 0.13015 1.00000
F21 F 0.19302 0.25913 0.63015 1.00000
F22 F 0.25913 0.19302 0.36985 1.00000
F23 F 0.75913 0.69302 0.13015 1.00000
F24 F 0.69302 0.75913 0.86985 1.00000
F25 F 0.80411 0.19589 0.10034 1.00000
F26 F 0.19589 0.80411 0.89966 1.00000
F27 F 0.69589 0.30411 0.60034 1.00000
F28 F 0.30411 0.69589 0.39966 1.00000
F29 F 0.68378 0.31622 0.25798 1.00000
F30 F 0.31622 0.68378 0.74202 1.00000
F31 F 0.81622 0.18378 0.75798 1.00000
F32 F 0.18378 0.81622 0.24202 1.00000
F33 F 0.97109 0.02891 0.22531 1.00000
F34 F 0.02891 0.97109 0.77469 1.00000
F35 F 0.52891 0.47109 0.72531 1.00000
F36 F 0.47109 0.52891 0.27469 1.00000
F37 F 0.77852 0.22148 0.40700 1.00000
F38 F 0.22148 0.77852 0.59300 1.00000
F39 F 0.72148 0.27852 0.90700 1.00000
F40 F 0.27852 0.72148 0.09300 1.00000
