Pr7Nd(ErIr3)2

高熵材料 HEA

MP-ID: mp-3295536 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Pr7Nd(ErIr3)2

MP-ID

mp-3295536

Elements

Sites

Density

10.6175

g/cm³

Volume

819.02

Å³

Cell a

11.1986

Cell b

11.2319

Cell c

6.5114

α Angle

90.00

β Angle

90.01

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
15.78	5.6160	14.7	(0,2,0)
15.83	5.5993	13.3	(2,0,0)
22.36	3.9759	22.4	(1,2,-1)
22.36	3.9755	22.5	(1,2,1)
22.38	3.9717	22.2	(2,1,-1)
22.39	3.9708	21.8	(2,1,1)
22.42	3.9652	16.8	(2,2,0)
25.08	3.5508	2.7	(1,3,0)
25.14	3.5424	2.6	(3,1,0)
27.39	3.2557	3.6	(0,0,2)
28.55	3.1270	6.0	(0,1,2)
28.55	3.1265	3.0	(1,0,-2)
28.55	3.1261	3.1	(1,0,2)
28.63	3.1175	35.0	(1,3,-1)
28.64	3.1173	35.1	(1,3,1)
28.69	3.1120	34.7	(3,1,-1)
28.69	3.1114	34.2	(3,1,1)
31.77	2.8166	20.8	(0,2,2)
31.79	2.8148	10.6	(2,0,-2)
31.80	2.8142	10.4	(2,0,2)
31.87	2.8082	37.2	(2,3,-1)
31.87	2.8079	38.0	(2,3,1)
31.90	2.8057	35.9	(3,2,-1)
31.90	2.8052	36.1	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.74170

eV/atom

Energy/atom

-39.31999

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3200

eV/atom

Volume/atom

25.59

Å³

c/a Ratio

0.5815

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5551

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.438

Element Family

Lanthanide

Solute Fraction

0.563

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6667

J/mol·K

Ω Parameter

4.5434

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5080

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295536

Reference Citation

The crystal structure and related material properties of Pr7Nd(ErIr3)2 were obtained from the Materials Project database (MP-ID: mp-3295536, 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_Pr7Nd(ErIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.19861855
_cell_length_b   11.23191900
_cell_length_c   6.51142547
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.01488876
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7Nd(ErIr3)2
_chemical_formula_sum   'Pr14 Nd2 Er4 Ir12'
_cell_volume   819.01993844
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.71125793  0.08703100  0.88584894  1.0
  Pr  Pr1  1  0.71125793  0.91296900  0.38584894  1.0
  Pr  Pr2  1  0.58666642  0.78837860  0.88590389  1.0
  Pr  Pr3  1  0.58666642  0.21162140  0.38590389  1.0
  Pr  Pr4  1  0.41204455  0.78860161  0.38583180  1.0
  Pr  Pr5  1  0.41204455  0.21139839  0.88583180  1.0
  Pr  Pr6  1  0.21134716  0.41260941  0.61431294  1.0
  Pr  Pr7  1  0.21134716  0.58739059  0.11431294  1.0
  Pr  Pr8  1  0.78876654  0.41248325  0.11450990  1.0
  Pr  Pr9  1  0.78876654  0.58751675  0.61450990  1.0
  Pr  Pr10  1  0.91236902  0.71173395  0.11449169  1.0
  Pr  Pr11  1  0.91236902  0.28826605  0.61449169  1.0
  Pr  Pr12  1  0.08804389  0.71220640  0.61467165  1.0
  Pr  Pr13  1  0.08804389  0.28779360  0.11467165  1.0
  Nd  Nd14  1  0.28900545  0.08612712  0.38669547  1.0
  Nd  Nd15  1  0.28900545  0.91387288  0.88669547  1.0
  Er  Er16  1  0.00047354  0.00025081  0.49948618  1.0
  Er  Er17  1  0.00047354  0.99974919  0.99948618  1.0
  Er  Er18  1  0.49987635  0.49979760  0.99894142  1.0
  Er  Er19  1  0.49987635  0.50020240  0.49894142  1.0
  Ir  Ir20  1  0.85322769  0.14651657  0.24982915  1.0
  Ir  Ir21  1  0.85322769  0.85348343  0.74982915  1.0
  Ir  Ir22  1  0.14783437  0.14562724  0.74967477  1.0
  Ir  Ir23  1  0.14783437  0.85437276  0.24967477  1.0
  Ir  Ir24  1  0.64693684  0.35354895  0.74922950  1.0
  Ir  Ir25  1  0.64693684  0.64645105  0.24922950  1.0
  Ir  Ir26  1  0.35309805  0.35306691  0.25001097  1.0
  Ir  Ir27  1  0.35309805  0.64693309  0.75001097  1.0
  Ir  Ir28  1  0.49891329  0.99996665  0.12183264  1.0
  Ir  Ir29  1  0.49891329  0.00003335  0.62183264  1.0
  Ir  Ir30  1  0.00013792  0.50001033  0.87872909  1.0
  Ir  Ir31  1  0.00013792  0.49998967  0.37872909  1.0

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