Nd12As(RuBr4)3

高熵材料 HEA

MP-ID: mp-3295599 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Nd12As(RuBr4)3

MP-ID

mp-3295599

Elements

Sites

Density

5.8419

g/cm³

Volume

872.03

Å³

Cell a

10.5248

Cell b

10.5248

Cell c

10.1343

α Angle

108.72

β Angle

108.72

γ Angle

110.21

Space Group

R32

Point Group

Crystal System

Trigonal

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
10.25	8.6325	25.3	(1,0,0)
10.55	8.3889	15.5	(0,0,1)
17.80	4.9840	1.4	(2,-1,0)
17.97	4.9357	1.0	(1,0,1)
23.18	3.8380	1.6	(2,1,-1)
23.58	3.7727	2.4	(1,-1,2)
27.33	3.2628	2.6	(3,-1,0)
27.45	3.2491	4.5	(2,0,1)
27.80	3.2092	2.4	(1,0,2)
27.80	3.2092	1.2	(3,-1,-2)
28.37	3.1458	4.3	(1,0,-3)
29.70	3.0081	100.0	(2,2,-2)
31.50	2.8405	2.1	(3,1,-2)
32.01	2.7963	1.1	(1,-2,3)
34.55	2.5959	5.6	(2,1,1)
34.55	2.5959	2.8	(4,-2,-1)
35.95	2.4980	1.7	(1,1,-4)
37.92	2.3728	4.4	(3,-3,2)
38.35	2.3468	1.4	(2,-2,3)
41.86	2.1581	23.2	(0,4,0)
41.86	2.1581	11.6	(4,0,0)
43.13	2.0972	23.0	(0,0,4)
43.13	2.0972	11.5	(4,0,-4)
44.45	2.0380	1.1	(4,1,-4)

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Energy Properties

Formation Energy/atom

-1.55818

eV/atom

Energy/atom

-23.09760

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0976

eV/atom

Volume/atom

31.14

Å³

c/a Ratio

0.9629

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0244

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

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

1.6213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8440

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.495

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295599

Reference Citation

The crystal structure and related material properties of Nd12As(RuBr4)3 were obtained from the Materials Project database (MP-ID: mp-3295599, 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_Nd12As(RuBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.52477725
_cell_length_b   10.52477898
_cell_length_c   10.13428751
_cell_angle_alpha   108.72134863
_cell_angle_beta   108.72135183
_cell_angle_gamma   110.21056651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12As(RuBr4)3
_chemical_formula_sum   'Nd12 As1 Ru3 Br12'
_cell_volume   872.03304975
_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  0.25540321  0.72659360  0.22826473  1.0
  Nd  Nd1  1  0.47119039  0.72659360  0.99832887  1.0
  Nd  Nd2  1  0.23718760  0.47437420  0.48718760  1.0
  Nd  Nd3  1  0.01640730  0.03281360  0.26640730  1.0
  Nd  Nd4  1  0.23718760  0.26281240  0.75000000  1.0
  Nd  Nd5  1  0.01640730  0.48359270  0.75000000  1.0
  Nd  Nd6  1  0.47119039  0.24459679  0.47286153  1.0
  Nd  Nd7  1  0.25540321  0.02880961  0.02713847  1.0
  Nd  Nd8  1  0.77340640  0.24459679  0.27173527  1.0
  Nd  Nd9  1  0.77340640  0.02880961  0.50167113  1.0
  Nd  Nd10  1  0.46718640  0.48359270  0.23359270  1.0
  Nd  Nd11  1  0.02562580  0.26281240  0.01281240  1.0
  As  As12  1  0.50000000  0.00000000  0.25000000  1.0
  Ru  Ru13  1  0.24816533  0.49633066  0.99816533  1.0
  Ru  Ru14  1  0.00366934  0.25183467  0.50183467  1.0
  Ru  Ru15  1  0.24816533  0.25183467  0.25000000  1.0
  Br  Br16  1  0.25196707  0.98856086  0.49994928  1.0
  Br  Br17  1  0.52302467  0.51151233  0.76151233  1.0
  Br  Br18  1  0.25196707  0.76340621  0.75201879  1.0
  Br  Br19  1  0.00093617  0.75046808  0.00046808  1.0
  Br  Br20  1  0.98848767  0.51151233  0.25000000  1.0
  Br  Br21  1  0.73659379  0.98856086  0.98861158  1.0
  Br  Br22  1  0.74953192  0.75046808  0.25000000  1.0
  Br  Br23  1  0.51143914  0.76340621  0.51138842  1.0
  Br  Br24  1  0.51143914  0.24803293  0.00005072  1.0
  Br  Br25  1  0.74953192  0.49906383  0.49953192  1.0
  Br  Br26  1  0.73659379  0.24803293  0.74798121  1.0
  Br  Br27  1  0.98848767  0.97697533  0.73848767  1.0

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