CeNbB6Os

高熵材料 HEA

MP-ID: mp-3295638 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

CeNbB6Os

MP-ID

mp-3295638

Elements

Sites

Density

8.8899

g/cm³

Volume

364.70

Å³

Cell a

3.5370

Cell b

9.0456

Cell c

11.3990

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
12.49	7.0857	8.6	(0,1,1)
15.55	5.6995	7.8	(0,0,2)
18.40	4.8221	4.0	(0,1,2)
19.63	4.5228	3.1	(0,2,0)
21.13	4.2040	10.9	(0,2,1)
25.18	3.5370	100.0	(1,0,0)
25.43	3.5031	4.4	(0,1,3)
28.20	3.1646	3.0	(1,1,1)
29.73	3.0053	2.6	(1,0,2)
30.67	2.9149	40.7	(0,3,1)
30.73	2.9093	32.1	(0,2,3)
31.36	2.8520	1.2	(1,1,2)
31.39	2.8497	15.8	(0,0,4)
32.13	2.7862	2.2	(1,2,0)
32.95	2.7180	40.9	(0,1,4)
33.10	2.7065	5.6	(1,2,1)
33.63	2.6652	17.2	(0,3,2)
36.09	2.4890	3.1	(1,1,3)
38.10	2.3619	20.0	(0,3,3)
39.86	2.2614	6.9	(0,4,0)
40.08	2.2495	48.5	(1,3,1)
40.13	2.2469	39.4	(1,2,3)
40.66	2.2191	20.0	(1,0,4)
40.68	2.2182	1.6	(0,4,1)

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Energy Properties

Formation Energy/atom

-0.63292

eV/atom

Energy/atom

-17.59270

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5927

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

3.2228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0280

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.6311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.698%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3172

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.142

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295638

Reference Citation

The crystal structure and related material properties of CeNbB6Os were obtained from the Materials Project database (MP-ID: mp-3295638, 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_CeNbB6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53701967
_cell_length_b   9.04554806
_cell_length_c   11.39895312
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNbB6Os
_chemical_formula_sum   'Ce4 Nb4 B24 Os4'
_cell_volume   364.70131406
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.00000000  0.32276319  0.41300816  1.0
  Ce  Ce1  1  0.00000000  0.67723681  0.58699184  1.0
  Ce  Ce2  1  0.00000000  0.82276319  0.08699184  1.0
  Ce  Ce3  1  0.00000000  0.17723681  0.91300816  1.0
  Nb  Nb4  1  0.00000000  0.94732120  0.37621326  1.0
  Nb  Nb5  1  0.00000000  0.05267880  0.62378774  1.0
  Nb  Nb6  1  0.00000000  0.44732120  0.12378674  1.0
  Nb  Nb7  1  0.00000000  0.55267880  0.87621226  1.0
  B  B8  1  0.50000000  0.55511044  0.43311841  1.0
  B  B9  1  0.50000000  0.44488956  0.56688159  1.0
  B  B10  1  0.50000000  0.05511044  0.06688159  1.0
  B  B11  1  0.50000000  0.94488956  0.93311841  1.0
  B  B12  1  0.50000000  0.75472124  0.41867690  1.0
  B  B13  1  0.50000000  0.24527876  0.58132310  1.0
  B  B14  1  0.50000000  0.25472124  0.08132310  1.0
  B  B15  1  0.50000000  0.74527876  0.91867690  1.0
  B  B16  1  0.50000000  0.79820343  0.26442290  1.0
  B  B17  1  0.50000000  0.20179657  0.73557710  1.0
  B  B18  1  0.50000000  0.29820243  0.23557710  1.0
  B  B19  1  0.50000000  0.70179657  0.76442290  1.0
  B  B20  1  0.50000000  0.62987460  0.18148832  1.0
  B  B21  1  0.50000000  0.37012540  0.81851168  1.0
  B  B22  1  0.50000000  0.12987460  0.31851168  1.0
  B  B23  1  0.50000000  0.87012540  0.68148832  1.0
  B  B24  1  0.50000000  0.98169754  0.21544436  1.0
  B  B25  1  0.50000000  0.01830246  0.78455564  1.0
  B  B26  1  0.50000000  0.48169754  0.28455564  1.0
  B  B27  1  0.50000000  0.51830246  0.71544436  1.0
  B  B28  1  0.50000000  0.59990362  0.02665292  1.0
  B  B29  1  0.50000000  0.40009638  0.97334708  1.0
  B  B30  1  0.50000000  0.09990362  0.47334708  1.0
  B  B31  1  0.50000000  0.90009638  0.52665292  1.0
  Os  Os32  1  0.00000000  0.64295511  0.31893598  1.0
  Os  Os33  1  0.00000000  0.35704489  0.68106402  1.0
  Os  Os34  1  0.00000000  0.14295511  0.18106402  1.0
  Os  Os35  1  0.00000000  0.85704489  0.81893598  1.0

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