Na2TbO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-706872 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

Na2TbO3

MP-ID

mp-706872

元素数

位点数

密度

5.4936

g/cm³

体积

1,223.11

Å³

晶胞参数 a

7.2228

晶胞参数 b

7.2261

晶胞参数 c

25.0686

α 角

82.42

β 角

82.93

γ 角

71.18

空间群

P-1

点群

-1

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
13.00	6.8115	27.3	(1,0,0)
13.01	6.8068	79.4	(0,1,0)
13.15	6.7344	19.0	(0,1,1)
13.18	6.7165	31.9	(1,0,1)
13.78	6.4280	24.7	(1,0,-1)
13.83	6.4046	8.9	(0,1,-1)
14.22	6.2283	12.4	(0,1,2)
14.29	6.1965	6.7	(1,0,2)
15.38	5.7626	8.2	(1,0,-2)
15.46	5.7318	2.5	(0,1,-2)
15.82	5.6019	1.7	(1,1,2)
16.04	5.5240	1.3	(0,1,3)
16.23	5.4622	3.7	(1,1,-1)
17.25	5.1407	4.4	(1,1,3)
17.58	5.0451	1.4	(1,0,-3)
17.87	4.9633	14.3	(1,1,-2)
19.26	4.6088	3.7	(1,1,4)
20.04	4.4310	1.5	(1,1,-3)
21.26	4.1793	1.5	(1,0,5)
21.69	4.0969	3.8	(1,1,5)
22.28	3.9905	100.0	(1,-1,-2)
22.59	3.9364	2.1	(1,1,-4)
23.23	3.8294	1.4	(0,1,-5)
24.10	3.6929	1.7	(0,1,6)

获取直接链接

能量属性

形成能/原子

-2.23136

eV/atom

能量/原子

-5.92556

eV/atom

凸包距离

0.2860

eV/atom

未修正能量

-5.6931

eV/atom

体积/原子

12.74

Å³

c/a 比

3.4708

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

7.9939

μB

磁有序

磁性位点数

磁化强度/体积

0.006540

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.500

元素家族

N/A

溶质分数

0.500

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.247

家族

O-rich Multi-Component

基质元素

O · 0.500

关联任务

关联的计算任务 ID（1 个）

aaaebiwq

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-706872

参考引用

The crystal structure and related material properties of Na2TbO3 were obtained from the Materials Project database (MP-ID: mp-706872, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22275400
_cell_length_b   7.22604605
_cell_length_c   25.06854898
_cell_angle_alpha   82.42197667
_cell_angle_beta   82.93358136
_cell_angle_gamma   71.18300233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TbO3
_chemical_formula_sum   'Na32 Tb16 O48'
_cell_volume   1223.10753165
_cell_formula_units_Z   16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.82650000  0.49108100  0.86869700  1.0
  Na  Na1  1  0.17352500  0.57290400  0.81285300  1.0
  Na  Na2  1  0.61167000  0.50520900  0.56109200  1.0
  Na  Na3  1  0.50624500  0.49271600  0.73767500  1.0
  Na  Na4  1  0.16033700  0.26196600  0.75414500  1.0
  Na  Na5  1  0.08119000  0.53371000  0.31473300  1.0
  Na  Na6  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na7  1  0.66139700  0.24376400  0.49503100  1.0
  Na  Na8  1  0.49375500  0.50728400  0.26232500  1.0
  Na  Na9  1  0.16009900  0.25654400  0.24709600  1.0
  Na  Na10  1  0.35796300  0.20440400  0.86679500  1.0
  Na  Na11  1  0.00000000  0.50000000  0.00000000  1.0
  Na  Na12  1  0.76498900  0.15977600  0.00042000  1.0
  Na  Na13  1  0.88440300  0.24690600  0.61876200  1.0
  Na  Na14  1  0.59703200  0.72643900  0.63499000  1.0
  Na  Na15  1  0.40296800  0.27356100  0.36501000  1.0
  Na  Na16  1  0.11559700  0.75309400  0.38123800  1.0
  Na  Na17  1  0.05762900  0.19145600  0.93313600  1.0
  Na  Na18  1  0.94355300  0.18342800  0.10609400  1.0
  Na  Na19  1  0.64203700  0.79559600  0.13320500  1.0
  Na  Na20  1  0.83990100  0.74345600  0.75290400  1.0
  Na  Na21  1  0.05644700  0.81657200  0.89390600  1.0
  Na  Na22  1  0.33860300  0.75623600  0.50496900  1.0
  Na  Na23  1  0.94237100  0.80854400  0.06686400  1.0
  Na  Na24  1  0.91881000  0.46629000  0.68526700  1.0
  Na  Na25  1  0.83966300  0.73803400  0.24585500  1.0
  Na  Na26  1  0.38833000  0.49479100  0.43890800  1.0
  Na  Na27  1  0.23501100  0.84022400  0.99958000  1.0
  Na  Na28  1  0.25559200  0.50267900  0.62901000  1.0
  Na  Na29  1  0.82647500  0.42709600  0.18714700  1.0
  Na  Na30  1  0.74440800  0.49732100  0.37099000  1.0
  Na  Na31  1  0.17350000  0.50891900  0.13130300  1.0
  Tb  Tb32  1  0.16240900  0.88723700  0.68952000  1.0
  Tb  Tb33  1  0.70847400  0.85721100  0.43532000  1.0
  Tb  Tb34  1  0.23081100  0.85379100  0.18794500  1.0
  Tb  Tb35  1  0.63911700  0.85805300  0.94173700  1.0
  Tb  Tb36  1  0.56601700  0.53711300  0.06569100  1.0
  Tb  Tb37  1  0.56487000  0.10658600  0.68764100  1.0
  Tb  Tb38  1  0.05621400  0.14145600  0.43353700  1.0
  Tb  Tb39  1  0.54861100  0.16275600  0.18294800  1.0
  Tb  Tb40  1  0.45138900  0.83724400  0.81705200  1.0
  Tb  Tb41  1  0.94378600  0.85854400  0.56646300  1.0
  Tb  Tb42  1  0.43513000  0.89341400  0.31235900  1.0
  Tb  Tb43  1  0.76918900  0.14620900  0.81205500  1.0
  Tb  Tb44  1  0.43398300  0.46288700  0.93430900  1.0
  Tb  Tb45  1  0.29152600  0.14278900  0.56468000  1.0
  Tb  Tb46  1  0.83759100  0.11276300  0.31048000  1.0
  Tb  Tb47  1  0.36088300  0.14194700  0.05826300  1.0
  O  O48  1  0.16161100  0.58752100  0.72400000  1.0
  O  O49  1  0.66720400  0.57386000  0.47028900  1.0
  O  O50  1  0.57726100  0.40069400  0.65050300  1.0
  O  O51  1  0.24055800  0.17838900  0.65376300  1.0
  O  O52  1  0.18101700  0.56229000  0.22172000  1.0
  O  O53  1  0.07829600  0.44026200  0.40740700  1.0
  O  O54  1  0.10849500  0.09599100  0.83776000  1.0
  O  O55  1  0.76128100  0.16408300  0.40110600  1.0
  O  O56  1  0.68403300  0.52108500  0.97241900  1.0
  O  O57  1  0.50412000  0.49291600  0.16688600  1.0
  O  O58  1  0.62325800  0.07449400  0.57969700  1.0
  O  O59  1  0.26263900  0.16663600  0.15268600  1.0
  O  O60  1  0.11290900  0.93126300  0.80412100  1.0
  O  O61  1  0.13827900  0.47519100  0.90087100  1.0
  O  O62  1  0.14597500  0.12014900  0.34036800  1.0
  O  O63  1  0.48857500  0.14824200  0.77731700  1.0
  O  O64  1  0.69659000  0.18504300  0.90317000  1.0
  O  O65  1  0.60948800  0.92203300  0.54485400  1.0
  O  O66  1  0.47076200  0.82638800  0.72206000  1.0
  O  O67  1  0.62663000  0.19628200  0.08987500  1.0
  O  O68  1  0.00469800  0.16606800  0.52763300  1.0
  O  O69  1  0.86997000  0.10494600  0.71877100  1.0
  O  O70  1  0.13003000  0.89505400  0.28122900  1.0
  O  O71  1  0.99530200  0.83393200  0.47236700  1.0
  O  O72  1  0.52923800  0.17361200  0.27794000  1.0
  O  O73  1  0.39051200  0.07796700  0.45514600  1.0
  O  O74  1  0.59743700  0.85493200  0.03732300  1.0
  O  O75  1  0.51142500  0.85175800  0.22268300  1.0
  O  O76  1  0.85402500  0.87985100  0.65963200  1.0
  O  O77  1  0.08015400  0.15628200  0.02247700  1.0
  O  O78  1  0.88709100  0.06873700  0.19587900  1.0
  O  O79  1  0.73736100  0.83336400  0.84731400  1.0
  O  O80  1  0.91984600  0.84371800  0.97752300  1.0
  O  O81  1  0.37674200  0.92550600  0.42030300  1.0
  O  O82  1  0.49588000  0.50708400  0.83311400  1.0
  O  O83  1  0.40256300  0.14506800  0.96267700  1.0
  O  O84  1  0.23871900  0.83591700  0.59889400  1.0
  O  O85  1  0.89150500  0.90400900  0.16224000  1.0
  O  O86  1  0.92170400  0.55973800  0.59259300  1.0
  O  O87  1  0.81898300  0.43771000  0.77828000  1.0
  O  O88  1  0.75944200  0.82161100  0.34623700  1.0
  O  O89  1  0.37337000  0.80371800  0.91012500  1.0
  O  O90  1  0.42273900  0.59930600  0.34949700  1.0
  O  O91  1  0.33279600  0.42614000  0.52971100  1.0
  O  O92  1  0.30341000  0.81495700  0.09683000  1.0
  O  O93  1  0.86172100  0.52480900  0.09912900  1.0
  O  O94  1  0.83838900  0.41247900  0.27600000  1.0
  O  O95  1  0.31596700  0.47891500  0.02758100  1.0

获取直接链接