Cr3GeN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637918 · Space group: P-42_1m (#113)

Materials Project API

Basic Information

Formula

Cr3GeN

MP-ID

mp-637918

Elements

Sites

Density

7.0704

g/cm³

Volume

113.97

Å³

Cell a

5.3310

Cell b

5.3310

Cell c

4.0102

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42_1m

Point Group

-42m

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
27.84	3.2047	1.1	(1,0,1)
32.60	2.7466	14.1	(1,1,1)
33.62	2.6655	5.6	(2,0,0)
37.73	2.3841	8.9	(2,1,0)
40.64	2.2199	100.0	(2,0,1)
44.20	2.0493	14.0	(2,1,1)
45.22	2.0051	16.3	(0,0,2)
48.29	1.8848	38.3	(2,2,0)
48.51	1.8768	7.8	(1,0,2)
51.63	1.7703	8.4	(1,1,2)
53.74	1.7058	2.4	(2,2,1)
56.66	1.6246	3.5	(3,0,1)
57.52	1.6024	4.7	(2,0,2)
59.48	1.5541	5.6	(3,1,1)
60.31	1.5345	2.6	(2,1,2)
67.52	1.3873	1.1	(3,2,1)
68.30	1.3733	14.4	(2,2,2)
70.68	1.3328	8.5	(4,0,0)
73.20	1.2930	3.1	(4,1,0)
73.37	1.2904	2.9	(3,1,2)
75.11	1.2647	1.9	(4,0,1)
75.45	1.2599	3.4	(1,1,3)
77.58	1.2306	4.3	(4,1,1)
80.36	1.1949	2.7	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.28003

eV/atom

Energy/atom

-13.92418

eV/atom

Energy above Hull

0.0196

eV/atom

Uncorrected Energy

-8.6282

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

0.7523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0488

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5345

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.726

Family

Interstitial Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (5)

aaacvzly aaadmqwv aaadrdja aaaeusuo aaafijtf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637918

Reference Citation

The crystal structure and related material properties of Cr3GeN were obtained from the Materials Project database (MP-ID: mp-637918, 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_Cr3GeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33098900
_cell_length_b   5.33098900
_cell_length_c   4.01024300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3GeN
_chemical_formula_sum   'Cr6 Ge2 N2'
_cell_volume   113.96887523
_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
  Cr  Cr0  1  0.20841800  0.70841800  0.92230300  1.0
  Cr  Cr1  1  0.79158200  0.29158200  0.92230300  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.29158200  0.20841800  0.07769700  1.0
  Cr  Cr4  1  0.70841800  0.79158200  0.07769700  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge6  1  0.00000000  0.50000000  0.44554500  1.0
  Ge  Ge7  1  0.50000000  0.00000000  0.55445500  1.0
  N  N8  1  0.00000000  0.00000000  0.00000000  1.0
  N  N9  1  0.50000000  0.50000000  0.00000000  1.0

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