NdZr(Tc2P)4

高熵材料 HEA

MP-ID: mp-3295794 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdZr(Tc2P)4

MP-ID

mp-3295794

Elements

Sites

Density

8.9294

g/cm³

Volume

212.62

Å³

Cell a

7.3512

Cell b

7.3512

Cell c

3.9349

α Angle

90.00

β Angle

90.00

γ Angle

90.86

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
12.04	7.3504	2.3	(1,0,0)
16.93	5.2368	9.1	(1,-1,0)
17.19	5.1591	10.9	(1,1,0)
24.22	3.6752	12.4	(2,0,0)
25.68	3.4691	4.2	(1,0,1)
26.96	3.3071	6.4	(2,-1,0)
28.37	3.1458	7.9	(1,-1,1)
28.53	3.1287	24.9	(1,1,1)
33.36	2.6859	1.3	(2,0,1)
34.25	2.6184	1.6	(2,-2,0)
34.78	2.5796	3.0	(2,2,0)
35.46	2.5317	100.0	(2,-1,1)
35.72	2.5139	97.8	(2,1,1)
38.56	2.3349	48.1	(3,-1,0)
38.92	2.3141	40.7	(3,1,0)
41.42	2.1799	50.8	(2,-2,1)
41.88	2.1573	45.4	(2,2,1)
43.51	2.0799	1.8	(3,0,1)
44.11	2.0529	5.6	(3,-2,0)
44.76	2.0247	9.6	(3,2,0)
45.15	2.0080	30.5	(3,-1,1)
45.47	1.9947	42.6	(3,1,1)
46.14	1.9675	57.5	(0,0,2)
49.49	1.8418	1.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.74190

eV/atom

Energy/atom

-21.87714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8771

eV/atom

Volume/atom

15.19

Å³

c/a Ratio

0.5353

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0223

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

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

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.2552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2972

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295794

Reference Citation

The crystal structure and related material properties of NdZr(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3295794, 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_NdZr(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35124202
_cell_length_b   7.35124202
_cell_length_c   3.93491474
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.85687066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZr(Tc2P)4
_chemical_formula_sum   'Nd1 Zr1 Tc8 P4'
_cell_volume   212.62200058
_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  0.50000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.00000000  1.0
  Tc  Tc2  1  0.34336288  0.08550715  0.00000000  1.0
  Tc  Tc3  1  0.57778251  0.16412200  0.50000000  1.0
  Tc  Tc4  1  0.42221749  0.83587800  0.50000000  1.0
  Tc  Tc5  1  0.65663712  0.91449285  0.00000000  1.0
  Tc  Tc6  1  0.16412200  0.57778251  0.50000000  1.0
  Tc  Tc7  1  0.83587800  0.42221749  0.50000000  1.0
  Tc  Tc8  1  0.08550715  0.34336288  0.00000000  1.0
  Tc  Tc9  1  0.91449285  0.65663712  0.00000000  1.0
  P  P10  1  0.78232018  0.21767982  0.00000000  1.0
  P  P11  1  0.70619801  0.70619801  0.50000000  1.0
  P  P12  1  0.29380199  0.29380199  0.50000000  1.0
  P  P13  1  0.21767982  0.78232018  0.00000000  1.0

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