NaCa9PrMg9(SiO3)20
Alexandria ALEXAlex-ID: agm010341267 · 空间群: C2 (#5)
基础信息
化学式
NaCa9PrMg9(SiO3)20
Alex-ID
agm010341267
元素数
6
位点数
100
空间群
C2 (#5)
晶系
monoclinic
体积
1,168.09
ų
晶胞参数 a
6.7533
Å
晶胞参数 b
6.7533
Å
晶胞参数 c
25.8081
Å
α 角
86.34
°
β 角
93.66
°
γ 角
95.04
°
组成
元素组成（原子分数）
组成信息
化学式
NaCa9PrMg9(SiO3)20
Na
1.00 · 1.0%
Ca
9.00 · 9.0%
Pr
1.00 · 1.0%
Mg
9.00 · 9.0%
Si
20.00 · 20.0%
O
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.0169
eV/atom
形成能
-3.3276
eV/atom
校正后总能量
-777.1877
eV
原始总能量
-735.0503
eV
电子结构
间接带隙
4.7837
eV
直接带隙
4.7837
eV
费米能级态密度
0.0000
总磁矩
0.2682
μB
其他信息
原型 ID
ABC9D9E20F60_0_spg5
分解产物
Na2Si2O5 CaMg(SiO3)2 Pr2Si2O7
计算时间
2025-01-21 17:06:27
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: agm010341267).
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 agm010341267
data_agm010341267
_cell_length_a 6.75335
_cell_length_b 6.75335
_cell_length_c 25.80811
_cell_angle_alpha 86.33713
_cell_angle_beta 93.66287
_cell_angle_gamma 95.04039
_cell_volume 1168.08890
_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
Na1 Na 0.75401 0.75401 0.00000 1.00000
Ca1 Ca 0.48239 0.22151 0.10954 1.00000
Ca2 Ca 0.95564 0.54377 0.20561 1.00000
Ca3 Ca 0.64547 0.04502 0.30190 1.00000
Ca4 Ca 0.15171 0.34818 0.40106 1.00000
Ca5 Ca 0.84624 0.84624 0.50000 1.00000
Ca6 Ca 0.34818 0.15171 0.59894 1.00000
Ca7 Ca 0.04502 0.64547 0.69810 1.00000
Ca8 Ca 0.54377 0.95564 0.79439 1.00000
Ca9 Ca 0.22151 0.48239 0.89046 1.00000
Pr1 Pr 0.14262 0.14262 0.00000 1.00000
Mg1 Mg 0.05407 0.83742 0.10538 1.00000
Mg2 Mg 0.34253 0.93212 0.20307 1.00000
Mg3 Mg 0.25937 0.65204 0.30253 1.00000
Mg4 Mg 0.54270 0.74045 0.40119 1.00000
Mg5 Mg 0.45507 0.45507 0.50000 1.00000
Mg6 Mg 0.74045 0.54270 0.59881 1.00000
Mg7 Mg 0.65204 0.25937 0.69747 1.00000
Mg8 Mg 0.93212 0.34253 0.79693 1.00000
Mg9 Mg 0.83742 0.05407 0.89462 1.00000
Si1 Si 0.53641 0.74485 0.10444 1.00000
Si2 Si 0.96637 0.32724 0.10300 1.00000
Si3 Si 0.44941 0.46307 0.20536 1.00000
Si4 Si 0.86786 0.03772 0.19970 1.00000
Si5 Si 0.73287 0.55163 0.30545 1.00000
Si6 Si 0.15335 0.12707 0.29849 1.00000
Si7 Si 0.64485 0.26482 0.40425 1.00000
Si8 Si 0.06706 0.84270 0.39764 1.00000
Si9 Si 0.93021 0.35195 0.50327 1.00000
Si10 Si 0.35195 0.93021 0.49673 1.00000
Si11 Si 0.84270 0.06706 0.60236 1.00000
Si12 Si 0.26482 0.64485 0.59575 1.00000
Si13 Si 0.12707 0.15335 0.70151 1.00000
Si14 Si 0.55163 0.73287 0.69455 1.00000
Si15 Si 0.03772 0.86786 0.80030 1.00000
Si16 Si 0.46307 0.44941 0.79464 1.00000
Si17 Si 0.32724 0.96637 0.89700 1.00000
Si18 Si 0.74485 0.53641 0.89556 1.00000
Si19 Si 0.26237 0.68083 0.00303 1.00000
Si20 Si 0.68083 0.26237 0.99697 1.00000
O1 O 0.44575 0.64284 0.04815 1.00000
O2 O 0.75114 0.85156 0.09237 1.00000
O3 O 0.37494 0.88510 0.12432 1.00000
O4 O 0.12459 0.17255 0.09025 1.00000
O5 O 0.05136 0.54013 0.12189 1.00000
O6 O 0.55761 0.55168 0.14941 1.00000
O7 O 0.83460 0.22493 0.15358 1.00000
O8 O 0.35929 0.24355 0.19135 1.00000
O9 O 0.30270 0.61909 0.22412 1.00000
O10 O 0.02718 0.89125 0.18292 1.00000
O11 O 0.65287 0.94427 0.21641 1.00000
O12 O 0.64049 0.44162 0.25034 1.00000
O13 O 0.96538 0.15722 0.25292 1.00000
O14 O 0.94940 0.64603 0.28995 1.00000
O15 O 0.57456 0.69782 0.32321 1.00000
O16 O 0.29975 0.96826 0.28097 1.00000
O17 O 0.24870 0.34189 0.31519 1.00000
O18 O 0.75798 0.36069 0.34994 1.00000
O19 O 0.03800 0.03104 0.35239 1.00000
O20 O 0.55023 0.04970 0.38763 1.00000
O21 O 0.49805 0.42260 0.42207 1.00000
O22 O 0.22555 0.69576 0.38020 1.00000
O23 O 0.85223 0.74779 0.41444 1.00000
O24 O 0.83378 0.23717 0.44927 1.00000
O25 O 0.16350 0.95838 0.45153 1.00000
O26 O 0.14534 0.44636 0.48660 1.00000
O27 O 0.77261 0.49921 0.52100 1.00000
O28 O 0.49921 0.77261 0.47900 1.00000
O29 O 0.44636 0.14534 0.51340 1.00000
O30 O 0.95838 0.16350 0.54847 1.00000
O31 O 0.23717 0.83378 0.55073 1.00000
O32 O 0.74779 0.85223 0.58556 1.00000
O33 O 0.69576 0.22555 0.61980 1.00000
O34 O 0.42260 0.49805 0.57793 1.00000
O35 O 0.04970 0.55023 0.61237 1.00000
O36 O 0.03104 0.03800 0.64761 1.00000
O37 O 0.36069 0.75798 0.65006 1.00000
O38 O 0.34189 0.24870 0.68481 1.00000
O39 O 0.96826 0.29975 0.71903 1.00000
O40 O 0.69782 0.57456 0.67679 1.00000
O41 O 0.64603 0.94940 0.71005 1.00000
O42 O 0.15722 0.96538 0.74708 1.00000
O43 O 0.44162 0.64049 0.74966 1.00000
O44 O 0.94427 0.65287 0.78359 1.00000
O45 O 0.89125 0.02718 0.81708 1.00000
O46 O 0.61909 0.30270 0.77588 1.00000
O47 O 0.24355 0.35929 0.80865 1.00000
O48 O 0.22493 0.83460 0.84642 1.00000
O49 O 0.55168 0.55761 0.85059 1.00000
O50 O 0.54013 0.05136 0.87811 1.00000
O51 O 0.17255 0.12459 0.90975 1.00000
O52 O 0.88510 0.37494 0.87568 1.00000
O53 O 0.85156 0.75114 0.90763 1.00000
O54 O 0.35226 0.81019 0.94983 1.00000
O55 O 0.64284 0.44575 0.95185 1.00000
O56 O 0.17154 0.47760 0.97866 1.00000
O57 O 0.10090 0.80359 0.02815 1.00000
O58 O 0.80359 0.10090 0.97185 1.00000
O59 O 0.47760 0.17154 0.02134 1.00000
O60 O 0.81019 0.35226 0.05017 1.00000
