Pr8ErLuIr6

高熵材料 HEA

MP-ID: mp-3293625 · Space group: P-4c2 (#116)

Materials Project API

Basic Information

Formula

Pr8ErLuIr6

MP-ID

mp-3293625

Elements

Sites

Density

10.6373

g/cm³

Volume

818.86

Å³

Cell a

11.2251

Cell b

11.2251

Cell c

6.4988

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4c2

Point Group

-42m

Crystal System

Tetragonal

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
15.79	5.6125	16.1	(2,0,0)
22.38	3.9728	43.6	(2,1,1)
22.40	3.9687	8.3	(2,2,0)
25.09	3.5497	2.5	(3,1,0)
27.45	3.2494	1.9	(0,0,2)
28.60	3.1213	6.0	(1,0,2)
28.66	3.1153	68.2	(3,1,1)
31.82	2.8121	21.9	(2,0,2)
31.87	2.8077	77.5	(3,2,1)
32.83	2.7278	79.0	(2,1,2)
33.88	2.6458	10.1	(3,3,0)
35.71	2.5142	3.9	(2,2,2)
35.76	2.5110	65.5	(4,1,1)
35.77	2.5100	100.0	(4,2,0)
36.63	2.4534	33.1	(3,0,2)
37.52	2.3968	60.1	(3,1,2)
38.45	2.3414	20.5	(4,2,1)
40.11	2.2480	22.1	(3,2,2)
41.00	2.2014	7.2	(5,1,0)
42.57	2.1239	36.8	(4,0,2)
42.61	2.1220	3.4	(5,0,1)
43.36	2.0868	2.2	(4,1,2)
44.14	2.0517	3.7	(3,3,2)
45.61	1.9890	43.7	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.74394

eV/atom

Energy/atom

-39.58101

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.5810

eV/atom

Volume/atom

25.59

Å³

c/a Ratio

0.5790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3356

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5075

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293625

Reference Citation

The crystal structure and related material properties of Pr8ErLuIr6 were obtained from the Materials Project database (MP-ID: mp-3293625, 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_Pr8ErLuIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22505385
_cell_length_b   11.22505385
_cell_length_c   6.49881545
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8ErLuIr6
_chemical_formula_sum   'Pr16 Er2 Lu2 Ir12'
_cell_volume   818.86266599
_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  0.28875688  0.08693670  0.38432738  1.0
  Pr  Pr1  1  0.28875688  0.91306330  0.88432738  1.0
  Pr  Pr2  1  0.71124312  0.08693670  0.88432738  1.0
  Pr  Pr3  1  0.71124312  0.91306330  0.38432738  1.0
  Pr  Pr4  1  0.58692682  0.78760640  0.88419166  1.0
  Pr  Pr5  1  0.58692682  0.21239360  0.38419166  1.0
  Pr  Pr6  1  0.41307318  0.78760640  0.38419166  1.0
  Pr  Pr7  1  0.41307318  0.21239360  0.88419166  1.0
  Pr  Pr8  1  0.21239360  0.41307318  0.61580834  1.0
  Pr  Pr9  1  0.21239360  0.58692682  0.11580834  1.0
  Pr  Pr10  1  0.78760640  0.41307318  0.11580834  1.0
  Pr  Pr11  1  0.78760640  0.58692682  0.61580834  1.0
  Pr  Pr12  1  0.91306330  0.71124312  0.11567262  1.0
  Pr  Pr13  1  0.91306330  0.28875688  0.61567262  1.0
  Pr  Pr14  1  0.08693670  0.71124312  0.61567262  1.0
  Pr  Pr15  1  0.08693670  0.28875688  0.11567262  1.0
  Er  Er16  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er17  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu18  1  0.50000000  0.50000000  0.00000000  1.0
  Lu  Lu19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85332413  0.14667587  0.25000000  1.0
  Ir  Ir21  1  0.85332413  0.85332413  0.75000000  1.0
  Ir  Ir22  1  0.14667587  0.14667587  0.75000000  1.0
  Ir  Ir23  1  0.14667587  0.85332413  0.25000000  1.0
  Ir  Ir24  1  0.64471712  0.35528288  0.75000000  1.0
  Ir  Ir25  1  0.64471712  0.64471712  0.25000000  1.0
  Ir  Ir26  1  0.35528288  0.35528288  0.25000000  1.0
  Ir  Ir27  1  0.35528288  0.64471712  0.75000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.11935443  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.61935443  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.88064557  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.38064557  1.0

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