Rb2NdMoAsO8
Alexandria ALEXAlex-ID: agm010918925 · 空间群: Ibca (#73)
基础信息
化学式
Rb2NdMoAsO8
Alex-ID
agm010918925
元素数
5
位点数
52
空间群
Ibca (#73)
晶系
orthorhombic
体积
997.15
ų
晶胞参数 a
12.8347
Å
晶胞参数 b
12.8347
Å
晶胞参数 c
12.8347
Å
α 角
146.74
°
β 角
119.12
°
γ 角
71.16
°
组成
元素组成（原子分数）
组成信息
化学式
Rb2NdMoAsO8
Rb
8.00 · 15.4%
Nd
4.00 · 7.7%
Mo
4.00 · 7.7%
As
4.00 · 7.7%
O
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.5223
eV/atom
校正后总能量
-378.5742
eV
原始总能量
-341.9769
eV
电子结构
间接带隙
4.2003
eV
直接带隙
4.2003
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
ABCD2E8_19_spg73
分解产物
Rb2NdMoAsO8
计算时间
2024-09-04 05:03:33.059202
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: agm010918925).
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 agm010918925
data_agm010918925
_cell_length_a 12.83469
_cell_length_b 12.83469
_cell_length_c 12.83469
_cell_angle_alpha 146.74384
_cell_angle_beta 119.12037
_cell_angle_gamma 71.16323
_cell_volume 997.14820
_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
Rb1 Rb 0.92365 0.37587 0.61827 1.00000
Rb2 Rb 0.25760 0.30538 0.88173 1.00000
Rb3 Rb 0.57635 0.19462 0.45222 1.00000
Rb4 Rb 0.42365 0.80538 0.54778 1.00000
Rb5 Rb 0.07635 0.62413 0.38173 1.00000
Rb6 Rb 0.75760 0.87587 0.95222 1.00000
Rb7 Rb 0.24240 0.12413 0.04778 1.00000
Rb8 Rb 0.74240 0.69462 0.11827 1.00000
Nd1 Nd 0.32123 0.75000 0.07123 1.00000
Nd2 Nd 0.67877 0.25000 0.92877 1.00000
Nd3 Nd 0.17877 0.25000 0.42877 1.00000
Nd4 Nd 0.82123 0.75000 0.57123 1.00000
Mo1 Mo 0.58836 0.33836 0.25000 1.00000
Mo2 Mo 0.41164 0.66164 0.75000 1.00000
Mo3 Mo 0.08836 0.83836 0.25000 1.00000
Mo4 Mo 0.91164 0.16164 0.75000 1.00000
As1 As 0.06662 0.75000 0.81662 1.00000
As2 As 0.43338 0.25000 0.68338 1.00000
As3 As 0.93338 0.25000 0.18338 1.00000
As4 As 0.56662 0.75000 0.31662 1.00000
O1 O 0.04982 0.79663 0.71784 1.00000
O2 O 0.95018 0.20337 0.28216 1.00000
O3 O 0.14380 0.56331 0.72630 1.00000
O4 O 0.35022 0.75548 0.68518 1.00000
O5 O 0.33871 0.41202 0.52558 1.00000
O6 O 0.33701 0.41750 0.77370 1.00000
O7 O 0.85022 0.16504 0.59473 1.00000
O8 O 0.45018 0.16802 0.74680 1.00000
O9 O 0.42122 0.66802 0.21784 1.00000
O10 O 0.83701 0.06331 0.91951 1.00000
O11 O 0.07031 0.25548 0.90527 1.00000
O12 O 0.64978 0.24452 0.31482 1.00000
O13 O 0.16299 0.93669 0.08049 1.00000
O14 O 0.14978 0.83496 0.40527 1.00000
O15 O 0.57878 0.33198 0.78216 1.00000
O16 O 0.92122 0.70337 0.75320 1.00000
O17 O 0.66129 0.58798 0.47442 1.00000
O18 O 0.66299 0.58250 0.22630 1.00000
O19 O 0.85620 0.43669 0.27370 1.00000
O20 O 0.61356 0.18687 0.02558 1.00000
O21 O 0.11356 0.08798 0.42669 1.00000
O22 O 0.16129 0.68687 0.07331 1.00000
O23 O 0.83871 0.31313 0.92669 1.00000
O24 O 0.38644 0.81313 0.97442 1.00000
O25 O 0.88644 0.91202 0.57331 1.00000
O26 O 0.54982 0.83198 0.25320 1.00000
O27 O 0.92969 0.74452 0.09473 1.00000
O28 O 0.57031 0.66504 0.81482 1.00000
O29 O 0.35620 0.08250 0.41951 1.00000
O30 O 0.64380 0.91750 0.58049 1.00000
O31 O 0.07878 0.29663 0.24680 1.00000
O32 O 0.42969 0.33496 0.18518 1.00000
