GdTlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018708 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GdTlZn

MP-ID

mp-1018708

Elements

Sites

Density

10.1706

g/cm³

Volume

139.45

Å³

Cell a

4.7142

Cell b

4.7134

Cell c

7.2469

α Angle

90.01

β Angle

90.00

γ Angle

120.01

Space Group

P6_3/mmc

Point Group

6/mmm

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
24.57	3.6235	11.5	(0,0,0,2)
25.03	3.5570	20.3	(1,0,-1,-1)
25.04	3.5567	19.3	(1,0,-1,1)
25.04	3.5567	9.6	(0,1,-1,-1)
25.04	3.5562	10.1	(0,1,-1,1)
33.05	2.7101	67.0	(1,0,-1,-2)
33.05	2.7100	35.1	(0,1,-1,-2)
33.06	2.7099	70.2	(1,0,-1,2)
33.06	2.7095	33.5	(0,1,-1,2)
38.18	2.3571	50.0	(2,-1,-1,0)
38.19	2.3567	100.0	(1,1,-2,0)
43.53	2.0790	5.1	(1,0,-1,-3)
43.53	2.0790	2.2	(0,1,-1,-3)
43.53	2.0789	4.4	(1,0,-1,3)
43.54	2.0787	2.6	(0,1,-1,3)
45.93	1.9758	4.4	(2,-1,-1,2)
45.93	1.9757	4.4	(1,1,-2,-2)
45.94	1.9755	4.4	(1,1,-2,2)
46.20	1.9648	3.9	(2,0,-2,-1)
46.21	1.9647	4.1	(2,0,-2,1)
46.21	1.9645	2.1	(0,2,-2,-1)
46.21	1.9644	2.0	(0,2,-2,1)
50.37	1.8117	22.6	(0,0,0,4)
51.38	1.7785	20.3	(2,0,-2,-2)

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Energy Properties

Formation Energy/atom

-0.38346

eV/atom

Energy/atom

-35.54576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5458

eV/atom

Volume/atom

23.24

Å³

c/a Ratio

1.5373

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9780

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.107410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3537

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2054

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.571

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.333

Related Tasks

Related computation task IDs (5)

aaadmqno aaadrdnh aaaelqay aaaeumnh aaafdeco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018708

Reference Citation

The crystal structure and related material properties of GdTlZn were obtained from the Materials Project database (MP-ID: mp-1018708, 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_GdTlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71418507
_cell_length_b   4.71343264
_cell_length_c   7.24693214
_cell_angle_alpha   90.00862436
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00528074
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdTlZn
_chemical_formula_sum   'Gd2 Tl2 Zn2'
_cell_volume   139.44586510
_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
  Gd  Gd0  1  -0.00000000  0.00000000  0.50000000  1.0
  Gd  Gd1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Tl  Tl2  1  0.33325907  0.66651814  0.25192285  1.0
  Tl  Tl3  1  0.66674093  0.33348186  0.74807715  1.0
  Zn  Zn4  1  0.33341857  0.66683613  0.74897012  1.0
  Zn  Zn5  1  0.66658143  0.33316387  0.25102988  1.0

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