RbTaO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-858693 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

RbTaO3

MP-ID

mp-858693

Elements

Sites

Density

5.7117

g/cm³

Volume

365.63

Å³

Cell a

9.1120

Cell b

8.5799

Cell c

5.1738

α Angle

94.58

β Angle

93.74

γ Angle

114.19

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.71	8.2632	59.4	(1,0,0)
11.94	7.4114	10.6	(1,-1,0)
17.30	5.1272	10.2	(0,0,1)
19.37	4.5836	14.6	(1,0,-1)
19.59	4.5308	1.0	(0,1,-1)
19.68	4.5107	100.0	(2,-1,0)
20.92	4.2466	6.1	(1,-1,1)
21.22	4.1872	1.0	(1,-1,-1)
21.86	4.0665	1.8	(0,1,1)
22.88	3.8862	48.9	(0,2,0)
26.97	3.3062	4.2	(2,-1,1)
27.12	3.2881	4.4	(0,2,-1)
27.22	3.2756	9.4	(1,1,1)
28.16	3.1689	9.7	(1,-2,-1)
28.38	3.1447	36.7	(2,1,0)
29.19	3.0593	5.0	(1,2,0)
29.54	3.0236	3.9	(3,-1,0)
29.96	2.9821	2.4	(2,-2,-1)
32.23	2.7777	26.5	(2,-3,0)
32.51	2.7544	2.3	(3,0,0)
33.29	2.6915	1.7	(3,-1,-1)
35.36	2.5382	5.1	(2,1,1)
35.94	2.4986	3.0	(2,-3,1)
36.37	2.4705	2.0	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.64684

eV/atom

Energy/atom

-6.18511

eV/atom

Energy above Hull

2.3855

eV/atom

Uncorrected Energy

-5.7729

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

0.5678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3117

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

62.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1375

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwwgr aaabwyod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-858693

Reference Citation

The crystal structure and related material properties of RbTaO3 were obtained from the Materials Project database (MP-ID: mp-858693, database version v2026.04.13).

Literature Citation

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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11195700
_cell_length_b   8.57985233
_cell_length_c   5.17377956
_cell_angle_alpha   94.58254888
_cell_angle_beta   93.74137273
_cell_angle_gamma   114.19379094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTaO3
_chemical_formula_sum   'Rb4 Ta4 O12'
_cell_volume   365.63260409
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.50000000  0.50000000  0.00000000  1.0
  Rb  Rb1  1  0.79611700  0.08565100  0.40210200  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.50000000  1.0
  Rb  Rb3  1  0.20388300  0.91434900  0.59789800  1.0
  Ta  Ta4  1  0.98945600  0.47159800  0.18407000  1.0
  Ta  Ta5  1  0.21171600  0.99912400  0.14342300  1.0
  Ta  Ta6  1  0.78828400  0.00087600  0.85657700  1.0
  Ta  Ta7  1  0.01054400  0.52840200  0.81593000  1.0
  O  O8  1  0.92674300  0.73743400  0.00936800  1.0
  O  O9  1  0.78580300  0.21950100  0.04179700  1.0
  O  O10  1  0.89363700  0.59356900  0.31527700  1.0
  O  O11  1  0.43473500  0.14514200  0.22804900  1.0
  O  O12  1  0.21637800  0.71206900  0.27054300  1.0
  O  O13  1  0.12221900  0.19934100  0.29161000  1.0
  O  O14  1  0.87778100  0.80065900  0.70839000  1.0
  O  O15  1  0.78362200  0.28793100  0.72945800  1.0
  O  O16  1  0.56526500  0.85485800  0.77195100  1.0
  O  O17  1  0.10636300  0.40643100  0.68472300  1.0
  O  O18  1  0.21419700  0.78049900  0.95820300  1.0
  O  O19  1  0.07325700  0.26256600  0.99063200  1.0

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