Rb(ZrTe2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293500 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Rb(ZrTe2)2

MP-ID

mp-3293500

Elements

Sites

Density

4.9331

g/cm³

Volume

1,047.96

Å³

Cell a

7.0409

Cell b

8.1221

Cell c

18.3252

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
9.65	9.1626	100.0	(0,0,2)
13.47	6.5724	1.1	(1,0,1)
16.66	5.3202	1.1	(1,1,0)
17.36	5.1092	6.1	(1,1,1)
19.29	4.6008	1.8	(1,1,2)
19.38	4.5813	2.3	(0,0,4)
21.89	4.0611	1.5	(0,2,0)
22.16	4.0119	4.3	(1,1,3)
23.97	3.7127	2.4	(0,2,2)
25.66	3.4716	1.0	(1,1,4)
25.77	3.4572	9.9	(2,0,1)
25.79	3.4548	24.6	(1,2,1)
27.14	3.2862	1.1	(2,0,2)
27.15	3.2841	3.2	(1,2,2)
28.05	3.1810	1.6	(2,1,1)
29.24	3.0542	11.4	(0,0,6)
29.28	3.0501	43.0	(2,0,3)
29.30	3.0485	78.1	(1,2,3)
29.39	3.0390	1.5	(0,2,4)
29.60	3.0182	1.9	(1,1,5)
32.06	2.7915	24.7	(2,0,4)
32.08	2.7902	46.2	(1,2,4)
39.04	2.3070	12.8	(2,0,6)
39.06	2.3063	27.2	(1,2,6)

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Energy Properties

Formation Energy/atom

-1.18435

eV/atom

Energy/atom

-24.19855

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1986

eV/atom

Volume/atom

37.43

Å³

c/a Ratio

2.6027

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7461

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4911

smaller = more stable mixing

VEC

3.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293500

Reference Citation

The crystal structure and related material properties of Rb(ZrTe2)2 were obtained from the Materials Project database (MP-ID: mp-3293500, 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…

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Raw CIF Data

# generated using pymatgen
data_Rb(ZrTe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04086839
_cell_length_b   8.12211949
_cell_length_c   18.32524040
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(ZrTe2)2
_chemical_formula_sum   'Rb4 Zr8 Te16'
_cell_volume   1047.96138814
_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  0.35129167  0.00000000  0.00000000  1.0
  Rb  Rb1  1  0.64870833  0.50000000  0.50000000  1.0
  Rb  Rb2  1  0.01934788  0.00000000  0.50000000  1.0
  Rb  Rb3  1  0.98065212  0.50000000  0.00000000  1.0
  Zr  Zr4  1  0.00176759  0.00000000  0.25030958  1.0
  Zr  Zr5  1  0.00176759  0.00000000  0.74969042  1.0
  Zr  Zr6  1  0.99823241  0.50000000  0.24969042  1.0
  Zr  Zr7  1  0.99823241  0.50000000  0.75030958  1.0
  Zr  Zr8  1  0.50000000  0.25000000  0.25000000  1.0
  Zr  Zr9  1  0.50000000  0.75000000  0.75000000  1.0
  Zr  Zr10  1  0.50000000  0.75000000  0.25000000  1.0
  Zr  Zr11  1  0.50000000  0.25000000  0.75000000  1.0
  Te  Te12  1  0.83343442  0.24995947  0.34605223  1.0
  Te  Te13  1  0.83343442  0.75004053  0.65394777  1.0
  Te  Te14  1  0.16656558  0.74995947  0.15394777  1.0
  Te  Te15  1  0.16656558  0.25004053  0.84605223  1.0
  Te  Te16  1  0.16656558  0.25004053  0.15394777  1.0
  Te  Te17  1  0.16656558  0.74995947  0.84605223  1.0
  Te  Te18  1  0.83343442  0.75004053  0.34605223  1.0
  Te  Te19  1  0.83343442  0.24995947  0.65394777  1.0
  Te  Te20  1  0.67087068  0.00000000  0.15465772  1.0
  Te  Te21  1  0.67087068  0.00000000  0.84534228  1.0
  Te  Te22  1  0.32912932  0.50000000  0.34534228  1.0
  Te  Te23  1  0.32912932  0.50000000  0.65465772  1.0
  Te  Te24  1  0.33703394  0.00000000  0.34564050  1.0
  Te  Te25  1  0.33703394  0.00000000  0.65435950  1.0
  Te  Te26  1  0.66296606  0.50000000  0.15435950  1.0
  Te  Te27  1  0.66296606  0.50000000  0.84564050  1.0

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