CrH

传统材料 TRA

MP-ID: mp-1007992 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CrH

MP-ID

mp-1007992

Elements

Sites

Density

6.0624

g/cm³

Volume

29.04

Å³

Cell a

2.6852

Cell b

2.6852

Cell c

4.6501

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
38.72	2.3255	100.0	(1,0,-1,0)
38.73	2.3251	32.5	(0,0,0,2)
55.92	1.6442	21.1	(1,-1,0,2)
55.92	1.6442	42.3	(1,0,-1,2)
70.09	1.3426	10.0	(2,-1,-1,0)
70.09	1.3426	5.0	(1,1,-2,0)
83.06	1.1627	2.9	(2,-2,0,0)
83.06	1.1627	5.8	(2,0,-2,0)
83.07	1.1627	11.5	(2,-1,-1,2)
83.07	1.1627	5.7	(1,1,-2,2)
83.08	1.1625	3.0	(0,0,0,4)

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Energy Properties

Formation Energy/atom

0.36593

eV/atom

Energy/atom

-8.89829

eV/atom

Energy above Hull

0.3659

eV/atom

Uncorrected Energy

-6.1254

eV/atom

Volume/atom

7.26

Å³

c/a Ratio

1.7318

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0219

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000760

μB/Å³

Elastic Properties

K_VRH

201.908

GPa

G_VRH

473.571

GPa

Young's Modulus E

797.335

GPa

Poisson Ratio ν

-0.158

Pugh Ratio K/G

0.426

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.824

Lame λ

-113.806

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Binary Alloy

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (5)

aaacitdv aaaddmzp aaadutbx aaaetumb aaafsjby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007992

Reference Citation

The crystal structure and related material properties of CrH were obtained from the Materials Project database (MP-ID: mp-1007992, 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_CrH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68519828
_cell_length_b   2.68519828
_cell_length_c   4.65010000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000678
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrH
_chemical_formula_sum   'Cr2 H2'
_cell_volume   29.03659008
_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  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.33333300  0.66666700  0.25000000  1.0
  H  H3  1  0.66666700  0.33333300  0.75000000  1.0

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