PrNd9(In3Br)2

高熵材料 HEA

MP-ID: mp-3294112 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrNd9(In3Br)2

MP-ID

mp-3294112

Elements

Sites

Density

6.9306

g/cm³

Volume

548.15

Å³

Cell a

9.5425

Cell b

9.5425

Cell c

6.9511

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

Point Group

mm2

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
22.60	3.9337	1.4	(2,-1,-1,1)
25.63	3.4755	15.2	(0,0,0,2)
27.85	3.2037	1.8	(1,-1,0,2)
27.85	3.2037	3.7	(1,0,-1,2)
28.58	3.1235	5.0	(3,-2,-1,0)
28.58	3.1235	4.9	(3,-1,-2,0)
28.58	3.1235	4.8	(2,1,-3,0)
31.40	2.8491	34.1	(3,-2,-1,1)
31.40	2.8491	17.2	(3,-1,-2,1)
31.40	2.8491	17.2	(1,-3,2,1)
31.40	2.8491	34.0	(2,1,-3,1)
31.86	2.8092	100.0	(2,-1,-1,2)
31.86	2.8092	49.7	(1,1,-2,2)
32.50	2.7547	32.2	(3,-3,0,0)
32.50	2.7547	65.2	(3,0,-3,0)
33.70	2.6598	1.5	(2,0,-2,2)
37.71	2.3856	1.9	(4,-2,-2,0)
41.48	2.1768	7.7	(4,-3,-1,1)
41.48	2.1767	7.4	(4,-1,-3,1)
41.48	2.1767	7.6	(3,1,-4,1)
43.82	2.0660	1.4	(4,-4,0,0)
43.82	2.0660	1.4	(4,0,-4,0)
43.82	2.0660	1.4	(0,4,-4,0)
46.15	1.9669	23.9	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.80690

eV/atom

Energy/atom

-26.14887

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1489

eV/atom

Volume/atom

30.45

Å³

c/a Ratio

0.7284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.5245

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5765

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.736

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294112

Reference Citation

The crystal structure and related material properties of PrNd9(In3Br)2 were obtained from the Materials Project database (MP-ID: mp-3294112, 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_PrNd9(In3Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54247313
_cell_length_b   9.54247275
_cell_length_c   6.95105623
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00089367
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNd9(In3Br)2
_chemical_formula_sum   'Pr1 Nd9 In6 Br2'
_cell_volume   548.14997235
_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
  Pr  Pr0  1  0.26573740  0.26573740  0.25000000  1.0
  Nd  Nd1  1  0.26487830  0.99981877  0.75000000  1.0
  Nd  Nd2  1  0.73488849  0.00011068  0.25000000  1.0
  Nd  Nd3  1  0.99981877  0.26487830  0.75000000  1.0
  Nd  Nd4  1  0.00011068  0.73488849  0.25000000  1.0
  Nd  Nd5  1  0.73440388  0.73440388  0.75000000  1.0
  Nd  Nd6  1  0.33337687  0.66707983  0.50035044  1.0
  Nd  Nd7  1  0.66707983  0.33337687  0.50035044  1.0
  Nd  Nd8  1  0.66707983  0.33337687  0.99964956  1.0
  Nd  Nd9  1  0.33337687  0.66707983  0.99964956  1.0
  In  In10  1  0.60745981  0.00003407  0.75000000  1.0
  In  In11  1  0.39268053  0.99930233  0.25000000  1.0
  In  In12  1  0.00003407  0.60745981  0.75000000  1.0
  In  In13  1  0.99930233  0.39268053  0.25000000  1.0
  In  In14  1  0.39255196  0.39255196  0.75000000  1.0
  In  In15  1  0.60848615  0.60848615  0.25000000  1.0
  Br  Br16  1  0.99936811  0.99936811  0.50060849  1.0
  Br  Br17  1  0.99936811  0.99936811  0.99939151  1.0

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