NdTm2Ga8Ag3

High-Entropy Materials HEA

MP-ID: mp-3295759 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

NdTm2Ga8Ag3

MP-ID

mp-3295759

Elements

Sites

Density

8.6374

g/cm³

Volume

262.13

Å³

Cell a

4.2810

Cell b

8.2981

Cell c

8.2981

α Angle

69.49

β Angle

75.05

γ Angle

75.05

Space Group

Immm

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
11.59	7.6376	7.1	(0,1,0)
18.76	4.7292	2.6	(0,1,-1)
22.80	3.9001	7.5	(1,1,0)
23.29	3.8188	2.6	(0,2,0)
27.56	3.2369	1.4	(0,2,2)
28.97	3.0825	7.7	(1,1,-1)
29.15	3.0633	1.2	(0,2,-1)
29.39	3.0394	13.6	(1,-1,-1)
33.55	2.6712	15.6	(0,3,1)
35.10	2.5569	33.3	(1,0,-2)
35.10	2.5569	100.0	(1,3,1)
35.25	2.5459	12.6	(0,0,3)
35.25	2.5459	12.6	(0,3,0)
35.36	2.5386	25.2	(1,2,-1)
35.96	2.4976	6.2	(0,3,2)
36.06	2.4908	19.4	(1,-1,-2)
38.06	2.3646	9.4	(0,2,-2)
38.08	2.3634	40.0	(1,1,-2)
40.72	2.2157	11.0	(1,-2,-2)
41.86	2.1579	27.8	(0,3,3)
42.22	2.1405	45.1	(2,1,1)
44.32	2.0439	11.1	(1,2,-2)
45.19	2.0064	1.7	(1,-1,-3)
45.32	2.0011	2.0	(0,4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.50945

eV/atom

Energy/atom

-18.74302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7430

eV/atom

Volume/atom

18.72

Å³

c/a Ratio

1.9384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.5549

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.821%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2637

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295759

Reference Citation

The crystal structure and related material properties of NdTm2Ga8Ag3 were obtained from the Materials Project database (MP-ID: mp-3295759, 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_NdTm2Ga8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28097871
_cell_length_b   8.29804893
_cell_length_c   8.29804968
_cell_angle_alpha   69.48903577
_cell_angle_beta   75.05149067
_cell_angle_gamma   75.05148885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTm2Ga8Ag3
_chemical_formula_sum   'Nd1 Tm2 Ga8 Ag3'
_cell_volume   262.13380979
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.19837641  0.80162359  0.80162359  1.0
  Tm  Tm2  1  0.80162359  0.19837641  0.19837641  1.0
  Ga  Ga3  1  0.35570657  0.36158790  0.92699896  1.0
  Ga  Ga4  1  0.64429343  0.63841210  0.07300104  1.0
  Ga  Ga5  1  0.35570657  0.92699896  0.36158790  1.0
  Ga  Ga6  1  0.64429343  0.07300104  0.63841210  1.0
  Ga  Ga7  1  0.16210618  0.46952487  0.20626277  1.0
  Ga  Ga8  1  0.83789382  0.53047513  0.79373723  1.0
  Ga  Ga9  1  0.16210618  0.20626277  0.46952487  1.0
  Ga  Ga10  1  0.83789382  0.79373723  0.53047513  1.0
  Ag  Ag11  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag12  1  1.00000000  0.80357325  0.19642675  1.0
  Ag  Ag13  1  0.00000000  0.19642675  0.80357325  1.0

Get direct link