Nd12Si2Br17

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293785 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nd12Si2Br17

MP-ID

mp-3293785

Elements

Sites

Density

5.1746

g/cm³

Volume

1,009.39

Å³

Cell a

9.4144

Cell b

11.2323

Cell c

11.1458

α Angle

93.53

β Angle

104.90

γ Angle

115.34

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
8.37	10.5613	8.5	(0,0,1)
10.46	8.4594	16.2	(1,-1,0)
10.95	8.0792	25.9	(0,1,-1)
10.95	8.0779	16.0	(1,0,0)
11.51	7.6868	4.9	(1,0,-1)
12.30	7.1960	7.4	(1,-1,-1)
13.37	6.6233	8.0	(0,1,1)
14.44	6.1351	1.1	(1,-1,1)
15.77	5.6204	4.7	(1,0,1)
16.05	5.5209	3.7	(1,-2,0)
16.52	5.3665	8.4	(1,1,-1)
16.79	5.2806	1.4	(0,0,2)
16.93	5.2375	4.0	(1,0,-2)
17.82	4.9770	2.2	(0,2,0)
18.11	4.8991	2.3	(1,-2,1)
18.15	4.8877	1.8	(0,2,-1)
18.31	4.8462	1.4	(1,-1,-2)
19.13	4.6386	1.3	(2,-1,-1)
19.55	4.5405	4.6	(2,-1,0)
20.53	4.3262	1.7	(0,1,2)
21.20	4.1911	3.6	(1,1,1)
21.23	4.1852	3.4	(1,-1,2)
21.33	4.1665	7.8	(2,-2,-1)
22.00	4.0396	4.6	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.81567

eV/atom

Energy/atom

-21.04033

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0403

eV/atom

Volume/atom

32.56

Å³

c/a Ratio

1.1839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.548

Element Family

Metalloid-Nonmetal

Solute Fraction

0.452

Interstitial Fraction

0.065

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8737

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2637

J/mol·K

Ω Parameter

1.5439

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8702

smaller = more stable mixing

VEC

4.161

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7953

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293785

Reference Citation

The crystal structure and related material properties of Nd12Si2Br17 were obtained from the Materials Project database (MP-ID: mp-3293785, 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_Nd12Si2Br17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41443106
_cell_length_b   11.23232963
_cell_length_c   11.14581835
_cell_angle_alpha   93.53113467
_cell_angle_beta   104.89720905
_cell_angle_gamma   115.33629967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12Si2Br17
_chemical_formula_sum   'Nd12 Si2 Br17'
_cell_volume   1009.38609434
_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  0.06987151  0.53152299  0.33183213  1.0
  Nd  Nd1  1  0.98512683  0.81470502  0.56826898  1.0
  Nd  Nd2  1  0.62344394  0.23724482  0.28558603  1.0
  Nd  Nd3  1  0.01487317  0.18529498  0.43173102  1.0
  Nd  Nd4  1  0.22897075  0.66342300  0.00848135  1.0
  Nd  Nd5  1  0.27835620  0.00425022  0.90796463  1.0
  Nd  Nd6  1  0.37655606  0.76275518  0.71441397  1.0
  Nd  Nd7  1  0.93012849  0.46847701  0.66816787  1.0
  Nd  Nd8  1  0.72164380  0.99574978  0.09203537  1.0
  Nd  Nd9  1  0.16448747  0.29061001  0.14248661  1.0
  Nd  Nd10  1  0.77102925  0.33657700  0.99151865  1.0
  Nd  Nd11  1  0.83551253  0.70938999  0.85751339  1.0
  Si  Si12  1  0.10658427  0.73715742  0.78676126  1.0
  Si  Si13  1  0.89341573  0.26284258  0.21323874  1.0
  Br  Br14  1  0.78111546  0.52739188  0.41652191  1.0
  Br  Br15  1  0.62873331  0.41860435  0.74161584  1.0
  Br  Br16  1  0.84024791  0.89433087  0.31835200  1.0
  Br  Br17  1  0.31857006  0.21092994  0.36861035  1.0
  Br  Br18  1  0.15975209  0.10566913  0.68164800  1.0
  Br  Br19  1  0.58662005  0.05594915  0.83406376  1.0
  Br  Br20  1  0.74150274  0.16595272  0.53352495  1.0
  Br  Br21  1  0.53679138  0.68685897  0.95252983  1.0
  Br  Br22  1  0.37126669  0.58139565  0.25838416  1.0
  Br  Br23  1  0.21888454  0.47260812  0.58347809  1.0
  Br  Br24  1  0.05610346  0.36444114  0.89145085  1.0
  Br  Br25  1  0.46320862  0.31314103  0.04747017  1.0
  Br  Br26  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br27  1  0.25849726  0.83404728  0.46647505  1.0
  Br  Br28  1  0.41337995  0.94405085  0.16593624  1.0
  Br  Br29  1  0.68142994  0.78907006  0.63138965  1.0
  Br  Br30  1  0.94389654  0.63555886  0.10854915  1.0

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