TmP5O14
Alexandria ALEXAlex-ID: agm008245225 · 空间群: Pnma (#62)
基础信息
化学式
TmP5O14
Alex-ID
agm008245225
元素数
3
位点数
80
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,023.52
ų
晶胞参数 a
8.7787
Å
晶胞参数 b
9.1821
Å
晶胞参数 c
12.6976
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
TmP5O14
Tm
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
能量与稳定性
凸包上方能量
0.0104
eV/atom
形成能
-2.8242
eV/atom
校正后总能量
-629.6751
eV
原始总能量
-590.3468
eV
电子结构
间接带隙
5.4081
eV
直接带隙
5.4081
eV
费米能级态密度
0.0000
总磁矩
0.3929
μB
其他信息
原型 ID
AB5C14_3_spg62
分解产物
TmP5O14
计算时间
2025-01-06 10:39:16
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: agm008245225).
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 agm008245225
data_agm008245225
_cell_length_a 8.77867
_cell_length_b 9.18214
_cell_length_c 12.69764
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1023.51856
_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
Tm1 Tm 0.02152 0.94828 0.75000 1.00000
Tm2 Tm 0.47848 0.44828 0.25000 1.00000
Tm3 Tm 0.97848 0.05172 0.25000 1.00000
Tm4 Tm 0.52152 0.55172 0.75000 1.00000
P1 P 0.42589 0.99943 0.75000 1.00000
P2 P 0.07411 0.49943 0.25000 1.00000
P3 P 0.57411 0.00057 0.25000 1.00000
P4 P 0.92589 0.50057 0.75000 1.00000
P5 P 0.49096 0.20602 0.92007 1.00000
P6 P 0.00904 0.70602 0.07993 1.00000
P7 P 0.50904 0.79398 0.42007 1.00000
P8 P 0.99096 0.29398 0.57993 1.00000
P9 P 0.50904 0.79398 0.07993 1.00000
P10 P 0.99096 0.29398 0.92007 1.00000
P11 P 0.49096 0.20602 0.57993 1.00000
P12 P 0.00904 0.70602 0.42007 1.00000
P13 P 0.24265 0.22769 0.07339 1.00000
P14 P 0.25735 0.72769 0.92661 1.00000
P15 P 0.75735 0.77231 0.57339 1.00000
P16 P 0.74265 0.27231 0.42661 1.00000
P17 P 0.75735 0.77231 0.92661 1.00000
P18 P 0.74265 0.27231 0.07339 1.00000
P19 P 0.24265 0.22769 0.42661 1.00000
P20 P 0.25735 0.72769 0.57339 1.00000
O1 O 0.46008 0.84176 0.75000 1.00000
O2 O 0.03992 0.34176 0.25000 1.00000
O3 O 0.53992 0.15824 0.25000 1.00000
O4 O 0.96008 0.65824 0.75000 1.00000
O5 O 0.26820 0.06185 0.75000 1.00000
O6 O 0.23180 0.56185 0.25000 1.00000
O7 O 0.73180 0.93815 0.25000 1.00000
O8 O 0.76820 0.43815 0.75000 1.00000
O9 O 0.52398 0.07127 0.84719 1.00000
O10 O 0.97602 0.57127 0.15281 1.00000
O11 O 0.47602 0.92873 0.34719 1.00000
O12 O 0.02398 0.42873 0.65281 1.00000
O13 O 0.47602 0.92873 0.15281 1.00000
O14 O 0.02398 0.42873 0.84719 1.00000
O15 O 0.52398 0.07127 0.65281 1.00000
O16 O 0.97602 0.57127 0.34719 1.00000
O17 O 0.49120 0.34924 0.86705 1.00000
O18 O 0.00880 0.84924 0.13295 1.00000
O19 O 0.50880 0.65076 0.36705 1.00000
O20 O 0.99120 0.15076 0.63295 1.00000
O21 O 0.50880 0.65076 0.13295 1.00000
O22 O 0.99120 0.15076 0.86705 1.00000
O23 O 0.49120 0.34924 0.63295 1.00000
O24 O 0.00880 0.84924 0.36705 1.00000
O25 O 0.33667 0.15764 0.97499 1.00000
O26 O 0.16333 0.65764 0.02501 1.00000
O27 O 0.66333 0.84236 0.47499 1.00000
O28 O 0.83667 0.34236 0.52501 1.00000
O29 O 0.66333 0.84236 0.02501 1.00000
O30 O 0.83667 0.34236 0.97499 1.00000
O31 O 0.33667 0.15764 0.52501 1.00000
O32 O 0.16333 0.65764 0.47499 1.00000
O33 O 0.11499 0.31897 0.00789 1.00000
O34 O 0.38501 0.81897 0.99211 1.00000
O35 O 0.88501 0.68103 0.50789 1.00000
O36 O 0.61499 0.18103 0.49211 1.00000
O37 O 0.88501 0.68103 0.99211 1.00000
O38 O 0.61499 0.18103 0.00789 1.00000
O39 O 0.11499 0.31897 0.49211 1.00000
O40 O 0.38501 0.81897 0.50789 1.00000
O41 O 0.34257 0.33854 0.12402 1.00000
O42 O 0.15743 0.83854 0.87598 1.00000
O43 O 0.65743 0.66146 0.62402 1.00000
O44 O 0.84257 0.16146 0.37598 1.00000
O45 O 0.65743 0.66146 0.87598 1.00000
O46 O 0.84257 0.16146 0.12402 1.00000
O47 O 0.34257 0.33854 0.37598 1.00000
O48 O 0.15743 0.83854 0.62402 1.00000
O49 O 0.17005 0.10619 0.13218 1.00000
O50 O 0.32995 0.60619 0.86782 1.00000
O51 O 0.82995 0.89381 0.63218 1.00000
O52 O 0.67005 0.39381 0.36782 1.00000
O53 O 0.82995 0.89381 0.86782 1.00000
O54 O 0.67005 0.39381 0.13218 1.00000
O55 O 0.17005 0.10619 0.36782 1.00000
O56 O 0.32995 0.60619 0.63218 1.00000
