NdY(Tc2P)4

高熵材料 HEA

MP-ID: mp-3293809 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdY(Tc2P)4

MP-ID

mp-3293809

Elements

Sites

Density

8.7664

g/cm³

Volume

216.14

Å³

Cell a

7.4012

Cell b

7.4012

Cell c

3.9458

α Angle

90.00

β Angle

90.00

γ Angle

89.55

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
11.96	7.4010	4.6	(1,0,0)
16.87	5.2540	10.7	(1,1,0)
17.01	5.2128	11.3	(1,-1,0)
24.05	3.7005	12.4	(2,0,0)
25.58	3.4819	4.2	(1,0,1)
26.85	3.3203	5.4	(2,1,0)
28.29	3.1551	8.4	(1,1,1)
28.37	3.1461	25.0	(1,-1,1)
33.19	2.6992	1.3	(2,0,1)
34.13	2.6270	2.2	(2,2,0)
34.41	2.6064	2.7	(2,-2,0)
35.33	2.5405	100.0	(2,1,1)
35.46	2.5312	99.2	(2,-1,1)
38.37	2.3460	47.3	(3,1,0)
38.56	2.3349	43.7	(3,-1,0)
41.29	2.1867	56.4	(2,2,1)
41.52	2.1748	43.9	(2,-2,1)
43.25	2.0918	1.9	(3,0,1)
43.95	2.0602	5.2	(3,2,0)
44.29	2.0453	10.5	(3,-2,0)
44.95	2.0165	30.1	(3,1,1)
45.12	2.0094	46.3	(3,-1,1)
46.00	1.9729	58.3	(0,0,2)
49.25	1.8503	1.4	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.77253

eV/atom

Energy/atom

-21.73376

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7338

eV/atom

Volume/atom

15.44

Å³

c/a Ratio

0.5331

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

1.1146

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3129

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.378

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293809

Reference Citation

The crystal structure and related material properties of NdY(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3293809, 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_NdY(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40123265
_cell_length_b   7.40123265
_cell_length_c   3.94582178
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.54918565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdY(Tc2P)4
_chemical_formula_sum   'Nd1 Y1 Tc8 P4'
_cell_volume   216.13850036
_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
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc2  1  0.66143545  0.91957996  0.50000000  1.0
  Tc  Tc3  1  0.33856455  0.08042004  0.50000000  1.0
  Tc  Tc4  1  0.15820429  0.58352906  0.00000000  1.0
  Tc  Tc5  1  0.84179571  0.41647094  0.00000000  1.0
  Tc  Tc6  1  0.91957996  0.66143545  0.50000000  1.0
  Tc  Tc7  1  0.08042004  0.33856455  0.50000000  1.0
  Tc  Tc8  1  0.58352906  0.15820429  0.00000000  1.0
  Tc  Tc9  1  0.41647094  0.84179571  0.00000000  1.0
  P  P10  1  0.79057664  0.20942336  0.50000000  1.0
  P  P11  1  0.20942336  0.79057664  0.50000000  1.0
  P  P12  1  0.28487929  0.28487929  0.00000000  1.0
  P  P13  1  0.71512071  0.71512071  0.00000000  1.0

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