Nd5Th3(Nb3Ge4)4

高熵材料 HEA

MP-ID: mp-3295063 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd5Th3(Nb3Ge4)4

MP-ID

mp-3295063

Elements

Sites

Density

8.5245

g/cm³

Volume

719.66

Å³

Cell a

7.1332

Cell b

7.3319

Cell c

13.7604

α Angle

89.98

β Angle

89.92

γ Angle

89.99

Space Group

Point Group

Crystal System

Triclinic

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
6.42	13.7604	5.6	(0,0,1)
12.07	7.3319	1.7	(0,1,0)
12.41	7.1332	1.6	(1,0,0)
12.87	6.8802	1.3	(0,0,2)
13.68	6.4714	1.7	(0,1,1)
13.69	6.4699	5.9	(0,1,-1)
13.98	6.3364	1.5	(1,0,1)
13.99	6.3293	1.3	(1,0,-1)
17.34	5.1132	2.0	(1,1,0)
17.35	5.1123	2.0	(1,-1,0)
17.68	5.0178	3.0	(0,1,2)
17.68	5.0164	1.1	(0,1,-2)
17.90	4.9555	6.2	(1,0,2)
17.92	4.9486	5.9	(1,0,-2)
18.50	4.7949	4.6	(1,1,1)
18.51	4.7935	2.6	(1,-1,1)
18.52	4.7911	2.6	(1,1,-1)
18.52	4.7910	4.9	(1,-1,-1)
21.65	4.1050	1.7	(1,-1,2)
21.67	4.1016	1.6	(1,1,-2)
22.87	3.8891	32.6	(0,1,3)
22.87	3.8881	31.7	(0,1,-3)
24.28	3.6659	6.9	(0,2,0)
24.97	3.5666	21.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.75286

eV/atom

Energy/atom

-25.37164

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3716

eV/atom

Volume/atom

19.99

Å³

c/a Ratio

1.9291

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

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

Ge · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

1.4225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.467%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3208

smaller = more stable mixing

VEC

4.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295063

Reference Citation

The crystal structure and related material properties of Nd5Th3(Nb3Ge4)4 were obtained from the Materials Project database (MP-ID: mp-3295063, 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_Nd5Th3(Nb3Ge4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13317840
_cell_length_b   7.33188808
_cell_length_c   13.76037551
_cell_angle_alpha   89.98371009
_cell_angle_beta   89.92071559
_cell_angle_gamma   89.98953532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Th3(Nb3Ge4)4
_chemical_formula_sum   'Nd5 Th3 Nb12 Ge16'
_cell_volume   719.66230874
_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  0.49702552  0.32815653  0.09509153  1.0
  Nd  Nd1  1  0.99686295  0.17233827  0.40422433  1.0
  Nd  Nd2  1  0.50261878  0.67204272  0.59616415  1.0
  Nd  Nd3  1  0.00178106  0.82786810  0.90425491  1.0
  Nd  Nd4  1  0.50190566  0.67168377  0.90453635  1.0
  Th  Th5  1  0.00187470  0.82738357  0.59621526  1.0
  Th  Th6  1  0.49775270  0.32836666  0.40472245  1.0
  Th  Th7  1  0.99863589  0.17147378  0.09427695  1.0
  Nb  Nb8  1  0.66653215  0.01539857  0.74959085  1.0
  Nb  Nb9  1  0.16456636  0.48552571  0.74953958  1.0
  Nb  Nb10  1  0.33412554  0.98667933  0.25060524  1.0
  Nb  Nb11  1  0.83381311  0.51388761  0.24925887  1.0
  Nb  Nb12  1  0.84039441  0.32861765  0.62677335  1.0
  Nb  Nb13  1  0.34018688  0.17213777  0.87327722  1.0
  Nb  Nb14  1  0.15794280  0.67237424  0.12702754  1.0
  Nb  Nb15  1  0.65827438  0.82818571  0.37305609  1.0
  Nb  Nb16  1  0.16198751  0.66984291  0.37405026  1.0
  Nb  Nb17  1  0.66371712  0.83094443  0.12647217  1.0
  Nb  Nb18  1  0.84059130  0.32794715  0.87380746  1.0
  Nb  Nb19  1  0.33946333  0.17022200  0.62620168  1.0
  Ge  Ge20  1  0.80524235  0.62388076  0.75148053  1.0
  Ge  Ge21  1  0.30899263  0.87485985  0.75119272  1.0
  Ge  Ge22  1  0.19216477  0.37561857  0.24989946  1.0
  Ge  Ge23  1  0.69238581  0.12491829  0.24923788  1.0
  Ge  Ge24  1  0.53953536  0.37039015  0.75003662  1.0
  Ge  Ge25  1  0.04025724  0.12967038  0.75086595  1.0
  Ge  Ge26  1  0.46038548  0.63092241  0.24819643  1.0
  Ge  Ge27  1  0.96075247  0.86997453  0.25145270  1.0
  Ge  Ge28  1  0.66842775  0.04323215  0.54395492  1.0
  Ge  Ge29  1  0.16966506  0.45851728  0.95567363  1.0
  Ge  Ge30  1  0.33348247  0.95537646  0.04338065  1.0
  Ge  Ge31  1  0.83158039  0.54385223  0.45609507  1.0
  Ge  Ge32  1  0.32882885  0.95550448  0.45617699  1.0
  Ge  Ge33  1  0.82907582  0.54448663  0.04330066  1.0
  Ge  Ge34  1  0.66854314  0.04260402  0.95543637  1.0
  Ge  Ge35  1  0.17062726  0.45511731  0.54447417  1.0

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