HfTeSe4

Elasticity Data ELA

MP-ID: mp-989651 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

HfTeSe4

MP-ID

mp-989651

Elements

Sites

Density

5.8848

g/cm³

Volume

175.49

Å³

Cell a

3.8668

Cell b

6.6269

Cell c

6.8487

α Angle

89.63

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.93	6.8486	5.4	(0,0,1)
13.36	6.6267	100.0	(0,1,0)
18.57	4.7777	2.1	(0,1,1)
26.02	3.4243	3.5	(0,0,2)
26.47	3.3672	8.2	(1,0,1)
29.44	3.0342	46.1	(0,1,-2)
29.72	3.0057	93.8	(1,1,1)
37.56	2.3948	1.0	(1,1,2)
37.65	2.3889	14.1	(0,2,2)
37.91	2.3735	19.3	(0,2,-2)
38.04	2.3654	36.0	(1,2,1)
38.17	2.3580	25.4	(1,2,-1)
40.85	2.2089	3.4	(0,3,0)
44.58	2.0323	1.2	(1,2,2)
46.18	1.9658	31.9	(1,0,3)
47.00	1.9334	15.7	(2,0,0)
48.21	1.8875	7.1	(1,1,3)
48.37	1.8818	8.7	(1,1,-3)
48.92	1.8617	12.7	(0,3,2)
49.08	1.8560	7.5	(2,1,0)
49.42	1.8443	25.8	(1,3,-1)
55.33	1.6603	7.9	(0,1,4)
55.46	1.6567	9.1	(0,4,0)
56.43	1.6305	14.6	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.75961

eV/atom

Energy/atom

-22.06209

eV/atom

Energy above Hull

0.0280

eV/atom

Uncorrected Energy

-5.1736

eV/atom

Volume/atom

29.25

Å³

c/a Ratio

1.7712

Electronic Properties

Metallic

Non-metal

Band Gap

0.956

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0063

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

12.699

GPa

G_VRH

8.671

GPa

Young's Modulus E

21.190

GPa

Poisson Ratio ν

0.222

Pugh Ratio K/G

1.465

Vickers Hardness Est.

1.528

GPa

Ductility

Ductile

Anisotropy

111.974

Lame λ

6.918

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

111.9740

Homogeneous Poisson ν

0.2220

Debye Temperature

196.7

Sound Velocity

1,343.3

m/s

Homogeneity

0.2220

Related Tasks

Related computation task IDs (5)

aaadoeui aaadvqmw aaadxffv aaaepdmt aaafbcre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989651

Reference Citation

The crystal structure and related material properties of HfTeSe4 were obtained from the Materials Project database (MP-ID: mp-989651, 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_HfTeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86678400
_cell_length_b   6.62686200
_cell_length_c   6.84873844
_cell_angle_alpha   89.63047616
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTeSe4
_chemical_formula_sum   'Hf1 Te1 Se4'
_cell_volume   175.49283407
_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
  Hf  Hf0  1  0.50000000  0.00000000  0.50000000  1.0
  Te  Te1  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se2  1  0.00000000  0.76474200  0.34334700  1.0
  Se  Se3  1  0.50000000  0.24240700  0.18278000  1.0
  Se  Se4  1  0.50000000  0.75759300  0.81722000  1.0
  Se  Se5  1  0.00000000  0.23525800  0.65665300  1.0

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