Nd11Er(SiBr3)4

High-Entropy Materials HEA

MP-ID: mp-3292826 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd11Er(SiBr3)4

MP-ID

mp-3292826

Elements

Sites

Density

5.5051

g/cm³

Volume

852.16

Å³

Cell a

10.3175

Cell b

10.3481

Cell c

10.3585

α Angle

109.63

β Angle

109.51

γ Angle

109.20

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
10.45	8.4616	10.8	(0,1,-1)
10.46	8.4593	10.8	(0,1,0)
10.47	8.4515	8.8	(0,0,1)
10.48	8.4429	8.8	(1,0,-1)
10.48	8.4404	8.8	(1,0,0)
10.50	8.4223	5.8	(1,-1,0)
18.16	4.8863	2.7	(0,2,-1)
18.16	4.8857	3.2	(1,1,-2)
18.16	4.8838	3.2	(1,1,0)
18.17	4.8819	3.2	(0,1,-2)
18.18	4.8805	3.2	(0,1,1)
18.19	4.8783	4.4	(1,0,-2)
18.19	4.8769	4.4	(1,0,1)
18.20	4.8738	4.4	(1,-2,1)
18.20	4.8733	4.5	(1,-2,0)
18.21	4.8719	2.8	(2,0,-1)
18.24	4.8630	3.4	(2,-1,-1)
18.24	4.8625	3.4	(2,-1,0)
25.80	3.4528	6.7	(1,1,-3)
25.81	3.4515	6.7	(1,1,1)
25.83	3.4493	6.9	(1,-3,1)
25.91	3.4391	7.0	(3,-1,-1)
27.89	3.1994	3.4	(1,2,-3)
27.89	3.1989	3.7	(0,3,-2)

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Energy Properties

Formation Energy/atom

-1.65055

eV/atom

Energy/atom

-21.35501

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3550

eV/atom

Volume/atom

30.43

Å³

c/a Ratio

1.0040

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

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

1.0880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8406

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8131

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292826

Reference Citation

The crystal structure and related material properties of Nd11Er(SiBr3)4 were obtained from the Materials Project database (MP-ID: mp-3292826, 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_Nd11Er(SiBr3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31748145
_cell_length_b   10.34809347
_cell_length_c   10.35850528
_cell_angle_alpha   109.62875240
_cell_angle_beta   109.51014600
_cell_angle_gamma   109.19672552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd11Er(SiBr3)4
_chemical_formula_sum   'Nd11 Er1 Si4 Br12'
_cell_volume   852.16140573
_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  0.26061456  0.01081067  0.02111648  1.0
  Nd  Nd1  1  0.02099941  0.26204817  0.01126836  1.0
  Nd  Nd2  1  0.49001267  0.74895915  0.01089602  1.0
  Nd  Nd3  1  0.74975186  0.23959100  0.26120760  1.0
  Nd  Nd4  1  0.01180791  0.02180001  0.26137367  1.0
  Nd  Nd5  1  0.01165175  0.49116170  0.75173061  1.0
  Nd  Nd6  1  0.24008212  0.26055140  0.75169150  1.0
  Nd  Nd7  1  0.26059520  0.74989574  0.23949364  1.0
  Nd  Nd8  1  0.23991846  0.47923149  0.49067281  1.0
  Nd  Nd9  1  0.47876090  0.48927017  0.23932620  1.0
  Nd  Nd10  1  0.75090758  0.01162474  0.49092759  1.0
  Er  Er11  1  0.48365855  0.23382943  0.46772102  1.0
  Si  Si12  1  0.00038116  0.25038410  0.50076584  1.0
  Si  Si13  1  0.25040018  0.50039308  0.00083293  1.0
  Si  Si14  1  0.50023771  0.00192483  0.25235191  1.0
  Si  Si15  1  0.25216016  0.25046091  0.25240603  1.0
  Br  Br16  1  0.75791510  0.74476355  0.25209712  1.0
  Br  Br17  1  0.50663089  0.24957153  0.99466989  1.0
  Br  Br18  1  0.26539659  0.00808230  0.50928244  1.0
  Br  Br19  1  0.51064057  0.49397576  0.74665429  1.0
  Br  Br20  1  0.99410269  0.98832350  0.74469635  1.0
  Br  Br21  1  0.74459337  0.99450359  0.98920660  1.0
  Br  Br22  1  0.50605878  0.75601825  0.51205174  1.0
  Br  Br23  1  0.74378133  0.50094351  0.50918677  1.0
  Br  Br24  1  0.99409252  0.50754290  0.25221371  1.0
  Br  Br25  1  0.98833080  0.74520391  0.99482928  1.0
  Br  Br26  1  0.25054949  0.75641899  0.74465821  1.0
  Br  Br27  1  0.73596969  0.25271362  0.74667240  1.0

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