Rb5Tl11Cd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-974790 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Rb5Tl11Cd2

MP-ID

mp-974790

Elements

Sites

Density

7.2777

g/cm³

Volume

661.77

Å³

Cell a

5.6297

Cell b

11.1015

Cell c

11.1015

α Angle

72.52

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

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
8.35	10.5887	100.0	(0,1,0)
9.88	8.9517	26.0	(0,1,1)
13.49	6.5658	2.0	(0,1,-1)
16.31	5.4331	17.7	(0,2,1)
16.75	5.2944	9.0	(0,2,0)
17.84	4.9708	1.2	(1,1,0)
20.89	4.2520	1.5	(0,2,-1)
22.75	3.9094	1.1	(1,2,1)
23.06	3.8568	2.0	(1,2,0)
25.79	3.4546	1.7	(0,3,2)
26.27	3.3930	1.3	(1,2,-1)
28.89	3.0910	5.7	(1,3,1)
28.97	3.0822	5.2	(0,3,-1)
29.88	2.9904	65.3	(1,3,0)
29.95	2.9839	10.5	(0,3,3)
30.36	2.9444	43.0	(1,3,2)
31.55	2.8359	29.8	(1,2,-2)
31.79	2.8149	32.3	(2,0,0)
32.30	2.7715	18.5	(0,4,1)
32.97	2.7165	5.8	(0,4,2)
33.14	2.7035	2.5	(1,3,-1)
33.86	2.6472	2.8	(0,4,0)
34.52	2.5985	9.0	(0,3,-2)
34.67	2.5871	3.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.09692

eV/atom

Energy/atom

-1.92519

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7570

eV/atom

Volume/atom

36.77

Å³

c/a Ratio

1.9720

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.611

Element Family

PostTransition-Noble

Solute Fraction

0.389

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9009

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4902

J/mol·K

Ω Parameter

1.1837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3638

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8200

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.515

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.611

Related Tasks

Related computation task IDs (5)

aaadnytb aaadwptq aaaeklqk aaaetehk aaafjcuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974790

Reference Citation

The crystal structure and related material properties of Rb5Tl11Cd2 were obtained from the Materials Project database (MP-ID: mp-974790, 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_Rb5Tl11Cd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62970611
_cell_length_b   11.10148052
_cell_length_c   11.10148052
_cell_angle_alpha   72.51791675
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb5Tl11Cd2
_chemical_formula_sum   'Rb5 Tl11 Cd2'
_cell_volume   661.77418849
_cell_formula_units_Z   1
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  0.00000000  0.39501382  0.21963320  1.0
  Rb  Rb1  1  0.50000100  0.11041818  0.50940792  1.0
  Rb  Rb2  1  0.00000000  0.78036680  0.60498618  1.0
  Rb  Rb3  1  0.00000000  0.37076251  0.62923649  1.0
  Rb  Rb4  1  0.50000100  0.49059308  0.88958282  1.0
  Tl  Tl5  1  0.50000100  0.65356293  0.14036306  1.0
  Tl  Tl6  1  0.50000100  0.16894371  0.14784403  1.0
  Tl  Tl7  1  0.00000000  0.71519553  0.28480347  1.0
  Tl  Tl8  1  0.00000000  0.03035484  0.28955443  1.0
  Tl  Tl9  1  0.50000100  0.85963694  0.34643707  1.0
  Tl  Tl10  1  0.50000100  0.56257673  0.43742227  1.0
  Tl  Tl11  1  0.00000000  0.01896157  0.78373133  1.0
  Tl  Tl12  1  0.50000100  0.17010594  0.82989306  1.0
  Tl  Tl13  1  0.50000100  0.85215597  0.83105629  1.0
  Tl  Tl14  1  0.00000000  0.71044457  0.96964516  1.0
  Tl  Tl15  1  0.00000000  0.21626867  0.98103943  1.0
  Cd  Cd16  1  0.25054121  0.93986811  0.06013189  1.0
  Cd  Cd17  1  0.74945879  0.93986811  0.06013189  1.0

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