RbNd(SmB12)2

高熵材料 HEA

MP-ID: mp-3293004 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbNd(SmB12)2

MP-ID

mp-3293004

Elements

Sites

Density

4.5923

g/cm³

Volume

285.62

Å³

Cell a

7.1745

Cell b

7.1745

Cell c

5.8806

α Angle

90.00

β Angle

90.00

γ Angle

109.34

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
13.08	6.7698	4.0	(1,0,0)
15.07	5.8806	1.4	(0,0,1)
15.14	5.8531	1.4	(1,-1,0)
20.00	4.4395	4.1	(1,0,1)
21.42	4.1491	30.5	(1,1,0)
21.42	4.1485	60.9	(1,-1,1)
30.40	2.9403	25.2	(0,0,2)
30.47	2.9336	100.0	(2,0,1)
30.55	2.9266	24.7	(2,-2,0)
37.49	2.3990	31.7	(1,1,2)
37.61	2.3915	31.4	(3,-1,0)
39.90	2.2595	1.0	(2,-1,2)
42.99	2.1041	1.0	(3,-2,1)
43.63	2.0745	10.8	(2,2,0)
43.64	2.0742	21.5	(2,-2,2)
49.01	1.8587	12.3	(1,-1,3)
49.10	1.8555	24.5	(3,1,1)
49.10	1.8553	24.5	(3,-1,2)
49.20	1.8518	12.1	(3,-3,1)
54.06	1.6963	13.2	(2,0,3)
54.10	1.6951	6.6	(2,2,2)
54.20	1.6924	3.3	(0,4,0)
54.20	1.6924	3.3	(4,0,0)
54.25	1.6910	6.5	(2,-4,1)

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Energy Properties

Formation Energy/atom

-0.45141

eV/atom

Energy/atom

-10.42024

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4202

eV/atom

Volume/atom

10.20

Å³

c/a Ratio

0.8197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

3.1883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3423

smaller = more stable mixing

VEC

3.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.157

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293004

Reference Citation

The crystal structure and related material properties of RbNd(SmB12)2 were obtained from the Materials Project database (MP-ID: mp-3293004, 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_RbNd(SmB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17449522
_cell_length_b   7.17449560
_cell_length_c   5.88060683
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.33698999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNd(SmB12)2
_chemical_formula_sum   'Rb1 Nd1 Sm2 B24'
_cell_volume   285.61893119
_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
  Rb  Rb0  1  0.75006719  0.24993281  0.50000000  1.0
  Nd  Nd1  1  0.99715395  0.00284605  0.00000000  1.0
  Sm  Sm2  1  0.50301051  0.49698949  0.00000000  1.0
  Sm  Sm3  1  0.25017865  0.74982135  0.50000000  1.0
  B  B4  1  0.17667045  0.32697490  0.64865265  1.0
  B  B5  1  0.92726855  0.57667810  0.14976075  1.0
  B  B6  1  0.67302510  0.82332955  0.64865265  1.0
  B  B7  1  0.42332190  0.07273145  0.14976075  1.0
  B  B8  1  0.17667045  0.32697490  0.35134735  1.0
  B  B9  1  0.92726855  0.57667810  0.85023925  1.0
  B  B10  1  0.67302510  0.82332955  0.35134735  1.0
  B  B11  1  0.42332190  0.07273145  0.85023925  1.0
  B  B12  1  0.40138122  0.39813864  0.50000000  1.0
  B  B13  1  0.15066163  0.65082747  0.00000000  1.0
  B  B14  1  0.89784610  0.90099558  0.50000000  1.0
  B  B15  1  0.64817412  0.14825009  0.00000000  1.0
  B  B16  1  0.32395126  0.17367003  0.64863956  1.0
  B  B17  1  0.07699344  0.42768896  0.14976826  1.0
  B  B18  1  0.82632997  0.67604874  0.64863956  1.0
  B  B19  1  0.57231104  0.92300656  0.14976826  1.0
  B  B20  1  0.09900442  0.10215390  0.50000000  1.0
  B  B21  1  0.85174991  0.35182588  0.00000000  1.0
  B  B22  1  0.60186136  0.59861878  0.50000000  1.0
  B  B23  1  0.34917253  0.84933837  0.00000000  1.0
  B  B24  1  0.32395126  0.17367003  0.35136044  1.0
  B  B25  1  0.07699344  0.42768896  0.85023174  1.0
  B  B26  1  0.82632997  0.67604874  0.35136044  1.0
  B  B27  1  0.57231104  0.92300656  0.85023174  1.0

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