BaNa2Pr2Ge4CO15
Alexandria ALEXAlex-ID: agm010290899 · 空间群: Pnma (#62)
基础信息
化学式
BaNa2Pr2Ge4CO15
Alex-ID
agm010290899
元素数
6
位点数
100
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,480.78
ų
晶胞参数 a
7.2451
Å
晶胞参数 b
14.0337
Å
晶胞参数 c
14.5638
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
BaNa2Pr2Ge4CO15
Ba
4.00 · 4.0%
Na
8.00 · 8.0%
Pr
8.00 · 8.0%
Ge
16.00 · 16.0%
C
4.00 · 4.0%
O
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.0052
eV/atom
形成能
-2.6166
eV/atom
校正后总能量
-726.4443
eV
原始总能量
-684.3069
eV
电子结构
间接带隙
3.3663
eV
直接带隙
3.3693
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
ABC2D2E4F15_0_spg62
分解产物
NaPrGeO4 Pr2Ge2O7 BaCO3 Na4Ge9O20
计算时间
2024-08-08 01:41:50.049980
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: agm010290899).
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 agm010290899
data_agm010290899
_cell_length_a 7.24505
_cell_length_b 14.03370
_cell_length_c 14.56384
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1480.77604
_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 0.10561 0.75000 0.64053 1.00000
Ba2 Ba 0.60561 0.25000 0.85947 1.00000
Ba3 Ba 0.39439 0.75000 0.14053 1.00000
Ba4 Ba 0.89439 0.25000 0.35947 1.00000
Na1 Na 0.74046 0.04160 0.97005 1.00000
Na2 Na 0.25954 0.95840 0.02995 1.00000
Na3 Na 0.24046 0.54160 0.52995 1.00000
Na4 Na 0.74046 0.45840 0.97005 1.00000
Na5 Na 0.75954 0.45840 0.47005 1.00000
Na6 Na 0.25954 0.54160 0.02995 1.00000
Na7 Na 0.24046 0.95840 0.52995 1.00000
Na8 Na 0.75954 0.04160 0.47005 1.00000
Pr1 Pr 0.62009 0.06077 0.20926 1.00000
Pr2 Pr 0.12009 0.93923 0.29074 1.00000
Pr3 Pr 0.37991 0.56077 0.79074 1.00000
Pr4 Pr 0.87991 0.06077 0.70926 1.00000
Pr5 Pr 0.87991 0.43923 0.70926 1.00000
Pr6 Pr 0.12009 0.56077 0.29074 1.00000
Pr7 Pr 0.37991 0.93923 0.79074 1.00000
Pr8 Pr 0.62009 0.43923 0.20926 1.00000
Ge1 Ge 0.38040 0.13235 0.65186 1.00000
Ge2 Ge 0.11960 0.13235 0.15186 1.00000
Ge3 Ge 0.87642 0.86442 0.07701 1.00000
Ge4 Ge 0.62358 0.86442 0.57701 1.00000
Ge5 Ge 0.12358 0.13558 0.92299 1.00000
Ge6 Ge 0.88040 0.63235 0.84814 1.00000
Ge7 Ge 0.11960 0.36765 0.15186 1.00000
Ge8 Ge 0.12358 0.36442 0.92299 1.00000
Ge9 Ge 0.61960 0.86765 0.34814 1.00000
Ge10 Ge 0.38040 0.36765 0.65186 1.00000
Ge11 Ge 0.37642 0.36442 0.42299 1.00000
Ge12 Ge 0.61960 0.63235 0.34814 1.00000
Ge13 Ge 0.37642 0.13558 0.42299 1.00000
Ge14 Ge 0.87642 0.63558 0.07701 1.00000
Ge15 Ge 0.88040 0.86765 0.84814 1.00000
Ge16 Ge 0.62358 0.63558 0.57701 1.00000
C1 C 0.62479 0.25000 0.09703 1.00000
C2 C 0.87521 0.25000 0.59703 1.00000
C3 C 0.12479 0.75000 0.40297 1.00000
C4 C 0.37521 0.75000 0.90297 1.00000
O1 O 0.44472 0.89732 0.26997 1.00000
O2 O 0.55528 0.10268 0.73003 1.00000
O3 O 0.96279 0.61277 0.96228 1.00000
O4 O 0.63906 0.25000 0.18661 1.00000
O5 O 0.88301 0.16901 0.55403 1.00000
O6 O 0.26551 0.25000 0.41775 1.00000
O7 O 0.94472 0.39732 0.23003 1.00000
O8 O 0.91853 0.12820 0.86039 1.00000
O9 O 0.91853 0.37180 0.86039 1.00000
O10 O 0.86094 0.25000 0.68661 1.00000
O11 O 0.11699 0.83099 0.44597 1.00000
O12 O 0.19869 0.44489 0.40188 1.00000
O13 O 0.55528 0.39732 0.73003 1.00000
O14 O 0.05528 0.89732 0.76997 1.00000
O15 O 0.19869 0.05511 0.40188 1.00000
O16 O 0.76551 0.75000 0.08225 1.00000
O17 O 0.61699 0.16901 0.05403 1.00000
O18 O 0.23449 0.25000 0.91775 1.00000
O19 O 0.80131 0.55511 0.59812 1.00000
O20 O 0.36094 0.75000 0.81339 1.00000
O21 O 0.29831 0.05169 0.17443 1.00000
O22 O 0.53721 0.88723 0.46228 1.00000
O23 O 0.29831 0.44831 0.17443 1.00000
O24 O 0.70169 0.94831 0.82557 1.00000
O25 O 0.41853 0.62820 0.63961 1.00000
O26 O 0.38301 0.83099 0.94597 1.00000
O27 O 0.29890 0.25000 0.67133 1.00000
O28 O 0.08147 0.87180 0.13961 1.00000
O29 O 0.44472 0.60268 0.26997 1.00000
O30 O 0.13906 0.75000 0.31339 1.00000
O31 O 0.88301 0.33099 0.55403 1.00000
O32 O 0.79890 0.75000 0.82867 1.00000
O33 O 0.58147 0.37180 0.36039 1.00000
O34 O 0.30131 0.44489 0.90188 1.00000
O35 O 0.38301 0.66901 0.94597 1.00000
O36 O 0.20169 0.44831 0.67443 1.00000
O37 O 0.20169 0.05169 0.67443 1.00000
O38 O 0.69869 0.55511 0.09812 1.00000
O39 O 0.30131 0.05511 0.90188 1.00000
O40 O 0.11699 0.66901 0.44597 1.00000
O41 O 0.80131 0.94489 0.59812 1.00000
O42 O 0.20110 0.25000 0.17133 1.00000
O43 O 0.46279 0.11277 0.53772 1.00000
O44 O 0.94472 0.10268 0.23003 1.00000
O45 O 0.03721 0.38723 0.03772 1.00000
O46 O 0.53721 0.61277 0.46228 1.00000
O47 O 0.69869 0.94489 0.09812 1.00000
O48 O 0.46279 0.38723 0.53772 1.00000
O49 O 0.70169 0.55169 0.82557 1.00000
O50 O 0.41853 0.87180 0.63961 1.00000
O51 O 0.96279 0.88723 0.96228 1.00000
O52 O 0.03721 0.11277 0.03772 1.00000
O53 O 0.70110 0.75000 0.32867 1.00000
O54 O 0.58147 0.12820 0.36039 1.00000
O55 O 0.08147 0.62820 0.13961 1.00000
O56 O 0.61699 0.33099 0.05403 1.00000
O57 O 0.79831 0.94831 0.32557 1.00000
O58 O 0.79831 0.55169 0.32557 1.00000
O59 O 0.73449 0.75000 0.58225 1.00000
O60 O 0.05528 0.60268 0.76997 1.00000
