Rb(Zr3Te4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006574 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Rb(Zr3Te4)4

MP-ID

mp-1006574

Elements

Sites

Density

6.2212

g/cm³

Volume

1,719.89

Å³

Cell a

11.1885

Cell b

11.1885

Cell c

15.8644

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
9.13	9.6895	28.1	(1,-1,0,0)
9.13	9.6895	56.1	(1,0,-1,0)
10.70	8.2692	1.9	(1,0,-1,1)
15.84	5.5943	2.1	(2,-1,-1,0)
24.25	3.6705	10.0	(1,0,-1,4)
27.57	3.2355	35.6	(2,-1,-1,4)
27.62	3.2299	57.3	(3,0,-3,0)
29.10	3.0689	58.3	(2,0,-2,4)
32.00	2.7971	1.0	(4,-2,-2,0)
33.30	2.6906	100.0	(3,-1,-2,4)
33.34	2.6874	63.1	(4,-1,-3,0)
35.86	2.5044	5.6	(3,0,-3,4)
37.11	2.4224	4.3	(4,0,-4,0)
39.42	2.2858	65.9	(4,-2,-2,4)
40.55	2.2248	2.3	(4,-3,-1,4)
40.55	2.2248	4.6	(4,-1,-3,4)
40.58	2.2229	5.1	(5,-2,-3,0)
42.77	2.1144	4.7	(5,-4,-1,0)
42.77	2.1144	9.5	(5,-1,-4,0)
43.79	2.0673	1.5	(4,0,-4,4)
45.75	1.9831	26.9	(0,0,0,8)
46.76	1.9428	3.3	(1,0,-1,8)
46.85	1.9391	46.7	(5,-2,-3,4)
46.88	1.9379	11.3	(5,0,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.19317

eV/atom

Energy/atom

-6.49819

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2654

eV/atom

Volume/atom

29.65

Å³

c/a Ratio

1.4179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1579

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4126

smaller = more stable mixing

VEC

3.897

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxvpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006574

Reference Citation

The crystal structure and related material properties of Rb(Zr3Te4)4 were obtained from the Materials Project database (MP-ID: mp-1006574, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Rb(Zr3Te4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18852262
_cell_length_b   11.18852262
_cell_length_c   15.86440100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000367
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(Zr3Te4)4
_chemical_formula_sum   'Rb2 Zr24 Te32'
_cell_volume   1719.88648204
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.36129300  1.0
  Rb  Rb1  1  0.33333300  0.66666700  0.63870700  1.0
  Zr  Zr2  1  0.45686200  0.29568400  0.75200000  1.0
  Zr  Zr3  1  0.45665900  0.29877800  0.00000000  1.0
  Zr  Zr4  1  0.45686200  0.29568400  0.24800000  1.0
  Zr  Zr5  1  0.45654100  0.29050200  0.50000000  1.0
  Zr  Zr6  1  0.83882200  0.54313800  0.75200000  1.0
  Zr  Zr7  1  0.83396100  0.54345900  0.50000000  1.0
  Zr  Zr8  1  0.84211900  0.54334100  0.00000000  1.0
  Zr  Zr9  1  0.83882200  0.54313800  0.24800000  1.0
  Zr  Zr10  1  0.70431600  0.16117800  0.75200000  1.0
  Zr  Zr11  1  0.70949800  0.16603900  0.50000000  1.0
  Zr  Zr12  1  0.70122200  0.15788100  0.00000000  1.0
  Zr  Zr13  1  0.70431600  0.16117800  0.24800000  1.0
  Zr  Zr14  1  0.96894900  0.17780600  0.87564800  1.0
  Zr  Zr15  1  0.96894900  0.17780600  0.12435200  1.0
  Zr  Zr16  1  0.97159400  0.18149200  0.37576600  1.0
  Zr  Zr17  1  0.97159400  0.18149200  0.62423400  1.0
  Zr  Zr18  1  0.82219400  0.79114300  0.87564800  1.0
  Zr  Zr19  1  0.82219400  0.79114300  0.12435200  1.0
  Zr  Zr20  1  0.81850800  0.79010200  0.37576600  1.0
  Zr  Zr21  1  0.81850800  0.79010200  0.62423400  1.0
  Zr  Zr22  1  0.20885700  0.03105100  0.87564800  1.0
  Zr  Zr23  1  0.20885700  0.03105100  0.12435200  1.0
  Zr  Zr24  1  0.20989800  0.02840600  0.37576600  1.0
  Zr  Zr25  1  0.20989800  0.02840600  0.62423400  1.0
  Te  Te26  1  0.61839300  0.61116600  0.75193300  1.0
  Te  Te27  1  0.62147900  0.61193900  0.00000000  1.0
  Te  Te28  1  0.61839300  0.61116600  0.24806700  1.0
  Te  Te29  1  0.61243400  0.61053400  0.50000000  1.0
  Te  Te30  1  0.38883400  0.00722700  0.75193300  1.0
  Te  Te31  1  0.38806100  0.00954000  0.00000000  1.0
  Te  Te32  1  0.38883400  0.00722700  0.24806700  1.0
  Te  Te33  1  0.38946600  0.00190000  0.50000000  1.0
  Te  Te34  1  0.66666700  0.33333300  0.87641500  1.0
  Te  Te35  1  0.66666700  0.33333300  0.37478300  1.0
  Te  Te36  1  0.66666700  0.33333300  0.12358500  1.0
  Te  Te37  1  0.66666700  0.33333300  0.62521700  1.0
  Te  Te38  1  0.67930300  0.95818800  0.87553400  1.0
  Te  Te39  1  0.67930300  0.95818800  0.12446600  1.0
  Te  Te40  1  0.68373000  0.96450300  0.37582200  1.0
  Te  Te41  1  0.68373000  0.96450300  0.62417800  1.0
  Te  Te42  1  0.99277300  0.38160700  0.75193300  1.0
  Te  Te43  1  0.99277300  0.38160700  0.24806700  1.0
  Te  Te44  1  0.99046000  0.37852100  0.00000000  1.0
  Te  Te45  1  0.99810000  0.38756600  0.50000000  1.0
  Te  Te46  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te47  1  0.00000000  0.00000000  0.74981700  1.0
  Te  Te48  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te49  1  0.00000000  0.00000000  0.25018300  1.0
  Te  Te50  1  0.27888400  0.32069700  0.87553400  1.0
  Te  Te51  1  0.27888400  0.32069700  0.12446600  1.0
  Te  Te52  1  0.28077200  0.31627000  0.37582200  1.0
  Te  Te53  1  0.28077200  0.31627000  0.62417800  1.0
  Te  Te54  1  0.04181200  0.72111600  0.87553400  1.0
  Te  Te55  1  0.04181200  0.72111600  0.12446600  1.0
  Te  Te56  1  0.03549700  0.71922800  0.37582200  1.0
  Te  Te57  1  0.03549700  0.71922800  0.62417800  1.0

Get direct link