Nd(Tc2Ge)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3251780 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Nd(Tc2Ge)2

MP-ID

mp-3251780

Elements

Sites

Density

9.2263

g/cm³

Volume

122.66

Å³

Cell a

7.4371

Cell b

7.4371

Cell c

4.1318

α Angle

90.00

β Angle

90.00

γ Angle

147.54

Space Group

Cmmm

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
12.40	7.1406	21.4	(1,-1,0)
24.90	3.5762	3.5	(1,-1,1)
24.94	3.5703	7.8	(2,-2,0)
28.50	3.1314	10.7	(2,-1,0)
31.15	2.8708	14.3	(1,0,1)
33.16	2.7015	18.8	(2,-2,1)
35.99	2.4956	100.0	(2,-1,1)
37.80	2.3802	2.2	(3,-3,0)
38.23	2.3542	8.2	(2,-3,0)
38.23	2.3542	8.2	(3,-2,0)
43.54	2.0787	33.6	(1,1,0)
43.82	2.0659	32.9	(0,0,2)
43.90	2.0625	10.0	(3,-3,1)
44.28	2.0455	41.7	(3,-2,1)
45.72	1.9845	1.4	(1,-1,2)
49.78	1.8315	3.3	(3,-4,0)
49.78	1.8315	3.3	(4,-3,0)
50.80	1.7972	1.0	(2,0,1)
50.83	1.7964	1.1	(1,-3,0)
50.83	1.7964	1.1	(3,-1,0)
51.08	1.7881	2.2	(2,-2,2)
51.17	1.7852	2.2	(4,-4,0)
53.11	1.7244	1.9	(1,-2,2)
53.11	1.7244	1.9	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.46203

eV/atom

Energy/atom

-23.46497

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4650

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

0.5556

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.3489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.760%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2829

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.495

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251780

Reference Citation

The crystal structure and related material properties of Nd(Tc2Ge)2 were obtained from the Materials Project database (MP-ID: mp-3251780, 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_Nd(Tc2Ge)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43705591
_cell_length_b   7.43705685
_cell_length_c   4.13176081
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.53792534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(Tc2Ge)2
_chemical_formula_sum   'Nd1 Tc4 Ge2'
_cell_volume   122.65980724
_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  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc1  1  0.69974131  0.30025769  0.00000000  1.0
  Tc  Tc2  1  0.30025769  0.69974131  0.00000000  1.0
  Tc  Tc3  1  0.80295588  0.19704312  0.50000000  1.0
  Tc  Tc4  1  0.19704312  0.80295588  0.50000000  1.0
  Ge  Ge5  1  0.58950536  0.41049364  0.50000000  1.0
  Ge  Ge6  1  0.41049364  0.58950536  0.50000000  1.0

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