Rb(MoSe)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103685 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Rb(MoSe)3

MP-ID

mp-1103685

Elements

Sites

Density

5.8709

g/cm³

Volume

345.16

Å³

Cell a

9.4167

Cell b

9.4167

Cell c

4.4946

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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
10.85	8.1551	100.0	(1,0,-1,0)
18.85	4.7084	1.4	(2,-1,-1,0)
21.80	4.0776	2.2	(2,0,-2,0)
21.80	4.0776	1.1	(2,-2,0,0)
22.59	3.9364	2.6	(1,0,-1,1)
27.43	3.2511	10.9	(2,-1,-1,1)
28.97	3.0824	5.5	(2,1,-3,0)
28.97	3.0824	10.9	(3,-1,-2,0)
29.58	3.0200	8.7	(2,0,-2,1)
32.95	2.7184	6.4	(3,0,-3,0)
35.31	2.5420	26.5	(3,-1,-2,1)
38.23	2.3542	2.2	(4,-2,-2,0)
38.71	2.3260	2.3	(3,0,-3,1)
38.71	2.3260	1.2	(3,-3,0,1)
39.86	2.2618	10.3	(4,-1,-3,0)
40.12	2.2473	18.6	(0,0,0,2)
41.69	2.1666	7.2	(1,0,-1,2)
43.39	2.0854	32.0	(4,-2,-2,1)
44.86	2.0204	22.8	(4,-1,-3,1)
48.67	1.8709	3.3	(5,-2,-3,0)
48.67	1.8709	1.6	(5,-3,-2,0)
49.07	1.8567	1.0	(4,0,-4,1)
50.24	1.8159	6.8	(3,-1,-2,2)
52.86	1.7321	3.3	(3,0,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.91773

eV/atom

Energy/atom

-7.20419

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1464

eV/atom

Volume/atom

24.65

Å³

c/a Ratio

0.4773

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5667

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyjd aaadraok aaaekscq aaaeueiy aaafwyvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103685

Reference Citation

The crystal structure and related material properties of Rb(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1103685, 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(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41673010
_cell_length_b   9.41673010
_cell_length_c   4.49462114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(MoSe)3
_chemical_formula_sum   'Rb2 Mo6 Se6'
_cell_volume   345.16280743
_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  0.25000000  1.0
  Rb  Rb1  1  0.66666700  0.33333300  0.75000000  1.0
  Mo  Mo2  1  0.82661022  0.97321972  0.25000000  1.0
  Mo  Mo3  1  0.14660949  0.17338978  0.25000000  1.0
  Mo  Mo4  1  0.02678028  0.85339051  0.25000000  1.0
  Mo  Mo5  1  0.17338978  0.02678028  0.75000000  1.0
  Mo  Mo6  1  0.97321972  0.14660949  0.75000000  1.0
  Mo  Mo7  1  0.85339051  0.82661022  0.75000000  1.0
  Se  Se8  1  0.34695117  0.05470276  0.25000000  1.0
  Se  Se9  1  0.94529724  0.29224841  0.25000000  1.0
  Se  Se10  1  0.70775159  0.65304883  0.25000000  1.0
  Se  Se11  1  0.65304883  0.94529724  0.75000000  1.0
  Se  Se12  1  0.29224841  0.34695117  0.75000000  1.0
  Se  Se13  1  0.05470276  0.70775159  0.75000000  1.0

Get direct link