Navigation

HEAS Data Platform · Materials Science Database

NdThTe4

高熵材料 HEA

MP-ID: mp-3251274 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
NdThTe4
MP-ID
mp-3251274
Elements
3
Sites
6
Density
7.4387
g/cm³
Volume
197.93
ų
Cell a
8.2101
Å
Cell b
8.2101
Å
Cell c
8.2101
Å
α Angle
149.21
°
β Angle
135.32
°
γ Angle
55.25
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.17 7.2743 4.7 (1,1,-1)
15.45 5.7357 11.2 (0,1,-1)
15.45 5.7357 11.2 (1,0,0)
21.28 4.1763 1.9 (0,1,0)
23.23 3.8294 4.6 (1,2,-2)
24.91 3.5741 2.9 (1,-1,0)
27.51 3.2422 100.0 (1,2,-1)
27.81 3.2078 2.3 (0,2,-1)
27.81 3.2078 6.9 (1,1,0)
28.61 3.1206 10.8 (1,-1,1)
31.19 2.8679 35.4 (0,2,-2)
33.99 2.6372 14.6 (2,3,-3)
35.20 2.5493 19.7 (1,3,-2)
35.20 2.5493 19.7 (2,2,-3)
35.92 2.4998 54.8 (1,-2,1)
37.08 2.4248 8.3 (3,3,-3)
37.15 2.4202 2.4 (2,3,-2)
37.99 2.3684 18.1 (1,3,-3)
40.11 2.2484 4.5 (0,3,-2)
40.11 2.2484 4.5 (1,2,-3)
41.42 2.1799 22.2 (1,-1,-1)
43.97 2.0595 1.5 (1,-2,2)
44.46 2.0377 3.3 (1,0,-2)
45.19 2.0066 1.3 (2,4,-3)
Get direct link

Energy Properties

Formation Energy/atom
-1.47918
eV/atom
Energy/atom
-35.57287
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.5729
eV/atom
Volume/atom
32.99
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.029%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4174
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczpa

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251274
Reference Citation

The crystal structure and related material properties of NdThTe4 were obtained from the Materials Project database (MP-ID: mp-3251274, 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
Raw CIF Data 
# generated using pymatgen
data_NdThTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21005033
_cell_length_b   8.21005137
_cell_length_c   8.21005065
_cell_angle_alpha   149.20517862
_cell_angle_beta   135.32079113
_cell_angle_gamma   55.24553100
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdThTe4
_chemical_formula_sum   'Nd1 Th1 Te4'
_cell_volume   197.93320524
_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  0.13928570  0.13928570  1.00000000  1.0
  Th  Th1  1  0.86248505  0.86248505  1.00000000  1.0
  Te  Te2  1  0.70720109  0.20720109  0.50000000  1.0
  Te  Te3  1  0.29622858  0.79622858  0.50000000  1.0
  Te  Te4  1  0.74988281  0.49740079  0.25248302  1.0
  Te  Te5  1  0.24491877  0.49740079  0.74751698  1.0
Get direct link