Nd10B2Cl15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292906 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nd10B2Cl15

MP-ID

mp-3292906

Elements

Sites

Density

4.2592

g/cm³

Volume

778.11

Å³

Cell a

8.9518

Cell b

9.9150

Cell c

10.5706

α Angle

90.13

β Angle

114.57

γ Angle

111.85

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
9.36	9.4455	62.9	(0,0,1)
9.78	9.0418	10.0	(0,1,0)
11.38	7.7738	51.7	(1,0,-1)
11.92	7.4242	62.3	(1,0,0)
11.92	7.4229	13.1	(1,-1,0)
12.23	7.2390	28.5	(0,1,-1)
12.80	6.9153	10.4	(1,-1,-1)
14.77	5.9979	10.6	(0,1,1)
16.97	5.2237	8.2	(1,1,-1)
17.14	5.1730	7.1	(1,0,-2)
17.24	5.1432	14.4	(1,-1,1)
18.21	4.8705	1.4	(1,0,1)
18.31	4.8450	6.6	(1,1,0)
18.79	4.7228	8.8	(0,0,2)
19.05	4.6580	6.8	(1,-1,-2)
19.52	4.5478	2.8	(0,1,-2)
19.80	4.4839	4.6	(1,-2,-1)
19.91	4.4583	6.3	(2,-1,-1)
20.14	4.4099	6.5	(0,2,-1)
20.47	4.3392	18.8	(1,1,-2)
21.38	4.1553	5.9	(1,-2,1)
21.43	4.1462	7.0	(2,0,-1)
21.83	4.0706	10.3	(2,-1,0)
22.81	3.8990	10.5	(0,1,2)

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Energy Properties

Formation Energy/atom

-2.03983

eV/atom

Energy/atom

-16.89758

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8976

eV/atom

Volume/atom

28.82

Å³

c/a Ratio

1.1808

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5240

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.074

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8872

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3763

J/mol·K

Ω Parameter

1.9547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9557

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8076

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Interstitial Alloy

Matrix Element

Cl · 0.556

Related Tasks

Related computation task IDs (1)

aaahfjeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292906

Reference Citation

The crystal structure and related material properties of Nd10B2Cl15 were obtained from the Materials Project database (MP-ID: mp-3292906, 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_Nd10B2Cl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95177702
_cell_length_b   9.91498849
_cell_length_c   10.57063451
_cell_angle_alpha   90.13057832
_cell_angle_beta   114.57134598
_cell_angle_gamma   111.85286375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10B2Cl15
_chemical_formula_sum   'Nd10 B2 Cl15'
_cell_volume   778.11208107
_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  0.81684109  0.42093993  0.27873765  1.0
  Nd  Nd1  1  0.18315891  0.57906007  0.72126235  1.0
  Nd  Nd2  1  0.68165986  0.74505639  0.81698682  1.0
  Nd  Nd3  1  0.31834014  0.25494361  0.18301318  1.0
  Nd  Nd4  1  0.52865183  0.70182395  0.10582602  1.0
  Nd  Nd5  1  0.47134817  0.29817605  0.89417398  1.0
  Nd  Nd6  1  0.59568559  0.03909652  0.33602771  1.0
  Nd  Nd7  1  0.40431441  0.96090348  0.66397229  1.0
  Nd  Nd8  1  0.73635412  0.07981977  0.04804103  1.0
  Nd  Nd9  1  0.26364588  0.92018023  0.95195897  1.0
  B  B10  1  0.46363950  0.81479708  0.87432519  1.0
  B  B11  1  0.53636050  0.18520292  0.12567481  1.0
  Cl  Cl12  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl13  1  0.63628828  0.88659321  0.58559135  1.0
  Cl  Cl14  1  0.36371172  0.11340679  0.41440865  1.0
  Cl  Cl15  1  0.88714653  0.29918569  0.52418482  1.0
  Cl  Cl16  1  0.11285347  0.70081431  0.47581518  1.0
  Cl  Cl17  1  0.29646854  0.76485124  0.18713570  1.0
  Cl  Cl18  1  0.70353146  0.23514876  0.81286430  1.0
  Cl  Cl19  1  0.06078146  0.34867988  0.22517618  1.0
  Cl  Cl20  1  0.16235640  0.05600467  0.70427914  1.0
  Cl  Cl21  1  0.83764360  0.94399533  0.29572086  1.0
  Cl  Cl22  1  0.23964484  0.41094266  0.94805253  1.0
  Cl  Cl23  1  0.76035516  0.58905734  0.05194747  1.0
  Cl  Cl24  1  0.40317576  0.46964692  0.65906100  1.0
  Cl  Cl25  1  0.59682424  0.53035308  0.34093900  1.0
  Cl  Cl26  1  0.93921854  0.65132012  0.77482382  1.0

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