LaNd11(SiBr3)4

高熵材料 HEA

MP-ID: mp-3293534 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

LaNd11(SiBr3)4

MP-ID

mp-3293534

Elements

Sites

Density

5.3636

g/cm³

Volume

865.86

Å³

Cell a

10.3848

Cell b

10.4330

Cell c

10.3848

α Angle

109.47

β Angle

109.49

γ Angle

109.47

Space Group

Point Group

Crystal System

Monoclinic

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
10.39	8.5168	5.0	(0,1,0)
10.41	8.4989	8.3	(1,-1,0)
10.43	8.4801	4.1	(1,0,-1)
10.44	8.4767	7.4	(1,0,0)
18.04	4.9181	3.6	(1,-2,0)
18.07	4.9105	1.9	(1,-2,1)
18.08	4.9052	3.3	(1,1,0)
18.11	4.8996	3.3	(2,-1,-1)
18.12	4.8954	1.9	(2,0,-1)
18.12	4.8954	1.9	(1,0,-2)
18.12	4.8949	3.8	(2,-1,0)
18.13	4.8934	1.9	(1,0,1)
25.62	3.4777	3.2	(1,-3,1)
25.71	3.4655	3.2	(1,1,1)
25.74	3.4616	6.5	(3,-1,-1)
27.70	3.2205	3.5	(1,-3,0)
27.73	3.2176	3.6	(2,-3,0)
27.75	3.2145	3.6	(1,2,0)
27.75	3.2143	3.8	(2,-3,1)
27.80	3.2092	3.8	(3,-2,-1)
27.81	3.2080	3.6	(2,1,0)
27.82	3.2068	3.8	(3,-2,0)
27.83	3.2062	3.7	(3,-1,-2)
27.84	3.2050	3.4	(3,0,-2)

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Energy Properties

Formation Energy/atom

-1.66836

eV/atom

Energy/atom

-21.22352

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2235

eV/atom

Volume/atom

30.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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 · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1272

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3713

J/mol·K

Ω Parameter

0.9029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8457

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8131

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293534

Reference Citation

The crystal structure and related material properties of LaNd11(SiBr3)4 were obtained from the Materials Project database (MP-ID: mp-3293534, 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_LaNd11(SiBr3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38481098
_cell_length_b   10.43299832
_cell_length_c   10.38481048
_cell_angle_alpha   109.47446033
_cell_angle_beta   109.48995537
_cell_angle_gamma   109.47445351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNd11(SiBr3)4
_chemical_formula_sum   'La1 Nd11 Si4 Br12'
_cell_volume   865.86309835
_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
  La  La0  1  0.25677577  0.75000000  0.24322423  1.0
  Nd  Nd1  1  0.48912285  0.75000000  0.01087715  1.0
  Nd  Nd2  1  0.74943355  0.23789985  0.25983575  1.0
  Nd  Nd3  1  0.24016425  0.26210015  0.75056645  1.0
  Nd  Nd4  1  0.47903239  0.48810308  0.23881244  1.0
  Nd  Nd5  1  0.26118756  0.01189692  0.02096761  1.0
  Nd  Nd6  1  0.23967567  0.47765834  0.48878214  1.0
  Nd  Nd7  1  0.01121786  0.02234166  0.26032433  1.0
  Nd  Nd8  1  0.00991390  0.48829230  0.74900142  1.0
  Nd  Nd9  1  0.49013404  0.24083074  0.47893179  1.0
  Nd  Nd10  1  0.75099858  0.01170770  0.49008610  1.0
  Nd  Nd11  1  0.02106821  0.25916926  0.00986596  1.0
  Si  Si12  1  0.25041357  0.25000000  0.24958643  1.0
  Si  Si13  1  0.00014127  0.25000000  0.49985873  1.0
  Si  Si14  1  0.24974677  0.50019638  0.00055753  1.0
  Si  Si15  1  0.49944247  0.99980362  0.25025323  1.0
  Br  Br16  1  0.99622418  0.99085692  0.74430563  1.0
  Br  Br17  1  0.75584569  0.74632079  0.25047240  1.0
  Br  Br18  1  0.98672550  0.74615008  0.98968101  1.0
  Br  Br19  1  0.25170040  0.00049018  0.51015779  1.0
  Br  Br20  1  0.74417793  0.99435515  0.98906395  1.0
  Br  Br21  1  0.50556130  0.25000000  0.99443870  1.0
  Br  Br22  1  0.74497807  0.25000000  0.75502193  1.0
  Br  Br23  1  0.51031899  0.75384992  0.51327450  1.0
  Br  Br24  1  0.75569437  0.50914308  0.50377582  1.0
  Br  Br25  1  0.24952760  0.75367921  0.74415431  1.0
  Br  Br26  1  0.51093605  0.50564485  0.75582207  1.0
  Br  Br27  1  0.98984221  0.49950982  0.24829960  1.0

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