NbGeAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018812 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NbGeAs

MP-ID

mp-1018812

Elements

Sites

Density

7.7636

g/cm³

Volume

102.87

Å³

Cell a

3.5923

Cell b

3.5923

Cell c

7.9713

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
11.10	7.9713	1.5	(0,0,1)
27.23	3.2751	24.8	(1,0,1)
33.59	2.6684	25.1	(1,0,2)
33.73	2.6571	28.2	(0,0,3)
35.34	2.5401	27.0	(1,1,0)
37.15	2.4202	100.0	(1,1,1)
42.19	2.1421	82.1	(1,1,2)
42.31	2.1362	88.9	(1,0,3)
45.52	1.9928	6.3	(0,0,4)
50.83	1.7962	60.9	(2,0,0)
52.51	1.7426	5.9	(1,0,4)
57.84	1.5943	4.5	(0,0,5)
58.62	1.5749	5.3	(2,1,1)
58.90	1.5679	3.9	(1,1,4)
62.31	1.4900	8.2	(2,1,2)
62.41	1.4881	18.4	(2,0,3)
63.88	1.4572	12.0	(1,0,5)
68.22	1.3748	41.7	(2,1,3)
70.59	1.3342	6.5	(2,0,4)
74.74	1.2701	18.9	(2,2,0)
76.10	1.2507	3.8	(2,1,4)
76.44	1.2461	6.3	(1,0,6)
80.57	1.1923	6.8	(2,0,5)
81.82	1.1773	20.3	(1,1,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.44069

eV/atom

Energy/atom

-6.90551

eV/atom

Energy above Hull

0.0066

eV/atom

Uncorrected Energy

-18.2708

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

2.2190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

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

Nb · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

4.4938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.040%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2434

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.422

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.550

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.333

Related Tasks

Related computation task IDs (5)

aaadoloi aaadwcab aaaemguk aaaepqmp aaafbihy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018812

Reference Citation

The crystal structure and related material properties of NbGeAs were obtained from the Materials Project database (MP-ID: mp-1018812, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NbGeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59230510
_cell_length_b   3.59230510
_cell_length_c   7.97127273
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGeAs
_chemical_formula_sum   'Nb2 Ge2 As2'
_cell_volume   102.86653192
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.75000000  0.75000000  0.73842165  1.0
  Nb  Nb1  1  0.25000000  0.25000000  0.26157835  1.0
  Ge  Ge2  1  0.75000000  0.25000000  -0.00000000  1.0
  Ge  Ge3  1  0.25000000  0.75000000  -0.00000000  1.0
  As  As4  1  0.75000000  0.75000000  0.39082457  1.0
  As  As5  1  0.25000000  0.25000000  0.60917543  1.0

Get direct link